CID 503532

Chembl355076

Structural Information

Molecular Formula
C21H19NO3S
SMILES
CCC1=CC=C(C=C1)C(=O)N(C)C2=C(SC(=C2)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C21H19NO3S/c1-3-14-9-11-16(12-10-14)20(23)22(2)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
XIAFQNHGZVFYAE-UHFFFAOYSA-N
Compound name
3-[(4-ethylbenzoyl)-methylamino]-5-phenylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
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

No patent data available for this compound.