CID 49766722

Schembl5896080

Structural Information

Molecular Formula
C20H14ClNO4S
SMILES
C1=CC=C(C(=C1)C2=CC=C(S2)/C=C(/C(=O)O)\NC(=O)C3=CC=CC=C3O)Cl
InChI
InChI=1S/C20H14ClNO4S/c21-15-7-3-1-5-13(15)18-10-9-12(27-18)11-16(20(25)26)22-19(24)14-6-2-4-8-17(14)23/h1-11,23H,(H,22,24)(H,25,26)/b16-11-
InChIKey
OSMRHZOETIEKPB-WJDWOHSUSA-N
Compound name
(Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(2-hydroxybenzoyl)amino]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

399.0332 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.04048 191.2
[M+Na]+ 422.02242 197.8
[M-H]- 398.02592 199.0
[M+NH4]+ 417.06702 203.4
[M+K]+ 437.99636 190.7
[M+H-H2O]+ 382.03046 184.9
[M+HCOO]- 444.03140 202.7
[M+CH3COO]- 458.04705 214.1
[M+Na-2H]- 420.00787 188.1
[M]+ 399.03265 194.0
[M]- 399.03375 194.0
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

patents stripe