CID 503529

Chembl167791

Structural Information

Molecular Formula
C20H17NO3S
SMILES
CC1=CC(=CC=C1)C(=O)N(C)C2=C(SC(=C2)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C20H17NO3S/c1-13-7-6-10-15(11-13)19(22)21(2)16-12-17(25-18(16)20(23)24)14-8-4-3-5-9-14/h3-12H,1-2H3,(H,23,24)
InChIKey
WSVIZKVFQAXLNK-UHFFFAOYSA-N
Compound name
3-[methyl-(3-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.09293 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.10021 183.2
[M+Na]+ 374.08215 190.0
[M-H]- 350.08565 193.8
[M+NH4]+ 369.12675 197.9
[M+K]+ 390.05609 185.8
[M+H-H2O]+ 334.09019 175.4
[M+HCOO]- 396.09113 201.7
[M+CH3COO]- 410.10678 214.2
[M+Na-2H]- 372.06760 180.7
[M]+ 351.09238 186.6
[M]- 351.09348 186.6
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

No patent data available for this compound.