Dataset

Cimetidine; LC-ESI-Q; MS; POS; 15 V

This MassBank record with Accession MSBNK-Waters-WA001575 contains the MS mass spectrum of Cimetidine with the InChIkey AQIXAKUUQRKLND-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
SMILES CC1=C(N=CN1)CSCCNC(=NC)NC#N
InChI Key AQIXAKUUQRKLND-UHFFFAOYSA-N
Molecular Formula C10H16N6S
Exact Mass 252.116 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA001575
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    2756 PubChem
    PD001634 ProbesDrugs
    80061L1WGD FDA SRS
    cimetidine Atlas
    LSM-2404 LINCS
    15196790 PubChem: Thomson Pharma
    51481-61-9 ACToR
    SCHEMBL1093 SureChEMBL
    PA449001 PharmGKB
    14774387 PubChem: Thomson Pharma
    15122273 PubChem: Thomson Pharma
    2984-61-4 ACToR
    26714830 eMolecules
    6208997 eMolecules
    1107425 eMolecules
    19230646 eMolecules
    901649 eMolecules
    ZINC000018115268 ZINC
    cimetidine DailyMed
    CB4229414 ChemicalBook
    HMDB0014644 Human Metabolome Database
    5306 Brenda
    204960 Brenda
    MCULE-2885245608 Mcule
    22889 BindingDB
    50403559 BindingDB
    CIMETD CCDC
    SD9 PDBe
    J3.190I Nikkaji
    645 DrugCentral
    181119 BindingDB
    DTXSID4020329 EPA CompTox Dashboard
    HY-14289 MedChemExpress
    TAGAMET clinicaltrials
    ACILOC clinicaltrials
    CIMETIDINE HYDROCHLORIDE clinicaltrials
    CIMETIDINE clinicaltrials
    SKF-92334 clinicaltrials
    TAGAMET rxnorm
    CIMETIDINE HYDROCHLORIDE rxnorm
    CIMETIDINE rxnorm
    229279 Brenda
    CB31086794 ChemicalBook
    CIMETIDINE DailyMed
    229278 Brenda
    Cimetidine(Tagamet) Selleck
    50103595 BindingDB
    CHEMBL30 ChEMBL
    SAM002554892 NIH Clinical Collection
    3699 ChEBI
    1231 Guide to Pharmacology
    12013445 PubChem: Drugs of the Future
    C06952 KEGG Ligand
    DB00501 DrugBank
    The data in this table is sourced from UniChem at EBI.