CID 6480675

Chembl194178

Structural Information

Molecular Formula
C20H15NO3S
SMILES
C1=CC=C(C=C1)C2=CC=C(S2)/C=C(/C(=O)O)\NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C20H15NO3S/c22-19(15-9-5-2-6-10-15)21-17(20(23)24)13-16-11-12-18(25-16)14-7-3-1-4-8-14/h1-13H,(H,21,22)(H,23,24)/b17-13-
InChIKey
KJOXYZTUBCHENZ-LGMDPLHJSA-N
Compound name
(Z)-2-benzamido-3-(5-phenylthiophen-2-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

349.07727 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.08455 183.2
[M+Na]+ 372.06649 188.1
[M-H]- 348.06999 191.6
[M+NH4]+ 367.11109 196.6
[M+K]+ 388.04043 182.4
[M+H-H2O]+ 332.07453 175.3
[M+HCOO]- 394.07547 200.4
[M+CH3COO]- 408.09112 208.1
[M+Na-2H]- 370.05194 181.6
[M]+ 349.07672 183.1
[M]- 349.07782 183.1
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