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
    DB00501 drugbank
    CHEBI:3699 chebi
    SD9 rcsb_pdb
    CHEMBL30 chembl
    1093 surechembl
    11282982 surechembl
    11283011 surechembl
    15316685 surechembl
    226031 surechembl
    2873981 surechembl
    2873984 surechembl
    3735476 surechembl
    534521 surechembl
    534522 surechembl
    534523 surechembl
    5999907 surechembl
    7355211 surechembl
    7355215 surechembl
    7355222 surechembl
    2756 pubchem
    80061L1WGD fdasrs
    SD9 pdbe
    1231 gtopdb
    PD001634 probes_and_drugs
    CIMETD CCDC
    204960 brenda
    229278 brenda
    229279 brenda
    5306 brenda
    HMDB0014644 hmdb
    Molport-001-838-193 molport
    Molport-002-542-886 molport
    Molport-003-895-998 molport
    Molport-016-638-396 molport
    Molport-020-109-101 molport
    Molport-020-313-426 molport
    Molport-042-675-761 molport
    181119 bindingdb
    22889 bindingdb
    50103595 bindingdb
    50403559 bindingdb
    The data in this table is sourced from UniChem at EBI.