Dataset

3-(Trifluoromethyl)aniline

This MassBank record with Accession MSBNK-Eawag-EQ00414505 contains the MS2 mass spectrum of 3-(Trifluoromethyl)aniline with the InChIkey VIUDTWATMPPKEL-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2
SMILES C1=CC(=CC(=C1)N)C(F)(F)F
InChI Key VIUDTWATMPPKEL-UHFFFAOYSA-N
Molecular Formula C7H6F3N
Exact Mass 161.045 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ00414505
Version
Author
Maintainer
Language
MetadataCreated 2025-02-09T09:46:54.581658
MetadataModified 2025-02-09T09:46:54.790127
MetadataPublished 2024-06-14
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL1162293 ChEMBL
DTXSID9024512 EPA CompTox Dashboard
CB51249977 ChemicalBook
J54.405A Nikkaji
51R PDBe
SCHEMBL39591 SureChEMBL
7375 PubChem
15194875 PubChem: Thomson Pharma
98-16-8 ACToR
476567 eMolecules
CB8854748 ChemicalBook
ZINC000006535059 ZINC
Z1RWM538YN FDA SRS
MCULE-3924257556 Mcule
10008769 NMRShiftDB
The data in this table is sourced from UniChem at EBI.