CID 503530

Chembl167856

Structural Information

Molecular Formula
C20H17NO3S
SMILES
CC1=CC=CC=C1C(=O)N(C)C2=C(SC(=C2)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C20H17NO3S/c1-13-8-6-7-11-15(13)19(22)21(2)16-12-17(25-18(16)20(23)24)14-9-4-3-5-10-14/h3-12H,1-2H3,(H,23,24)
InChIKey
GMDOMWOAZGYHCG-UHFFFAOYSA-N
Compound name
3-[methyl-(2-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
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

patents stripe