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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.