CID 6480676

Chembl363563

Structural Information

Molecular Formula
C20H14ClNO3S
SMILES
C1=CC=C(C=C1)C(=O)N/C(=C\C2=CC=C(S2)C3=CC=CC=C3Cl)/C(=O)O
InChI
InChI=1S/C20H14ClNO3S/c21-16-9-5-4-8-15(16)18-11-10-14(26-18)12-17(20(24)25)22-19(23)13-6-2-1-3-7-13/h1-12H,(H,22,23)(H,24,25)/b17-12-
InChIKey
JXDCHRWQOSUZPA-ATVHPVEESA-N
Compound name
(Z)-2-benzamido-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

383.0383 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.04558 189.3
[M+Na]+ 406.02752 195.9
[M-H]- 382.03102 198.1
[M+NH4]+ 401.07212 202.6
[M+K]+ 422.00146 188.7
[M+H-H2O]+ 366.03556 182.5
[M+HCOO]- 428.03650 202.1
[M+CH3COO]- 442.05215 212.8
[M+Na-2H]- 404.01297 186.8
[M]+ 383.03775 192.1
[M]- 383.03885 192.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.