CID 3008070

Chembl167888

Structural Information

Molecular Formula
C19H15NO3S
SMILES
CN(C1=C(SC(=C1)C2=CC=CC=C2)C(=O)O)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C19H15NO3S/c1-20(18(21)14-10-6-3-7-11-14)15-12-16(24-17(15)19(22)23)13-8-4-2-5-9-13/h2-12H,1H3,(H,22,23)
InChIKey
IBUFNMKTIXHEFK-UHFFFAOYSA-N
Compound name
3-[benzoyl(methyl)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

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.08455 179.2
[M+Na]+ 360.06649 185.5
[M-H]- 336.06999 189.5
[M+NH4]+ 355.11109 194.1
[M+K]+ 376.04043 181.5
[M+H-H2O]+ 320.07453 171.3
[M+HCOO]- 382.07547 198.0
[M+CH3COO]- 396.09112 210.1
[M+Na-2H]- 358.05194 177.8
[M]+ 337.07672 181.8
[M]- 337.07782 181.8
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