CID 503534

Chembl354874

Structural Information

Molecular Formula
C21H19NO3S
SMILES
CCN(C1=C(SC(=C1)C2=CC=CC=C2)C(=O)O)C(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C21H19NO3S/c1-3-22(20(23)16-11-9-14(2)10-12-16)17-13-18(26-19(17)21(24)25)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,24,25)
InChIKey
IDKCAQJAGNTIHF-UHFFFAOYSA-N
Compound name
3-[ethyl-(4-methylbenzoyl)amino]-5-phenylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

36
Patents

365.10855 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.11583 187.7
[M+Na]+ 388.09777 193.9
[M-H]- 364.10127 198.0
[M+NH4]+ 383.14237 201.8
[M+K]+ 404.07171 189.6
[M+H-H2O]+ 348.10581 179.7
[M+HCOO]- 410.10675 205.8
[M+CH3COO]- 424.12240 217.1
[M+Na-2H]- 386.08322 184.7
[M]+ 365.10800 191.3
[M]- 365.10910 191.3
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