CID 6480678

Chembl373120

Structural Information

Molecular Formula
C21H17NO3S
SMILES
CC1=CC=CC=C1C2=CC=C(S2)/C=C(/C(=O)O)\NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C21H17NO3S/c1-14-7-5-6-10-17(14)19-12-11-16(26-19)13-18(21(24)25)22-20(23)15-8-3-2-4-9-15/h2-13H,1H3,(H,22,23)(H,24,25)/b18-13-
InChIKey
SURFGTOSEHYTDW-AQTBWJFISA-N
Compound name
(Z)-2-benzamido-3-[5-(2-methylphenyl)thiophen-2-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

363.09293 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.10021 187.4
[M+Na]+ 386.08215 192.7
[M-H]- 362.08565 195.9
[M+NH4]+ 381.12675 200.5
[M+K]+ 402.05609 186.8
[M+H-H2O]+ 346.09019 179.5
[M+HCOO]- 408.09113 204.2
[M+CH3COO]- 422.10678 212.2
[M+Na-2H]- 384.06760 184.7
[M]+ 363.09238 188.0
[M]- 363.09348 188.0
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