CID 3008420

Chembl167299

Structural Information

Molecular Formula
C19H15NO3S
SMILES
CC1=CC=CC=C1C(=O)NC2=C(SC(=C2)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C19H15NO3S/c1-12-7-5-6-10-14(12)18(21)20-15-11-16(24-17(15)19(22)23)13-8-3-2-4-9-13/h2-11H,1H3,(H,20,21)(H,22,23)
InChIKey
UGTLALRQEQIXGB-UHFFFAOYSA-N
Compound name
3-[(2-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

337.07727 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.08455 178.6
[M+Na]+ 360.06649 185.7
[M-H]- 336.06999 187.8
[M+NH4]+ 355.11109 193.2
[M+K]+ 376.04043 180.3
[M+H-H2O]+ 320.07453 171.1
[M+HCOO]- 382.07547 196.9
[M+CH3COO]- 396.09112 208.1
[M+Na-2H]- 358.05194 177.3
[M]+ 337.07672 180.3
[M]- 337.07782 180.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe