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

literature stripe

Patent stripe

patents stripe