CID 11742605

Schembl5895945

Structural Information

Molecular Formula
C20H14ClNO5S
SMILES
C1=CC=C(C(=C1)C2=CC=C(S2)/C=C(/C(=O)O)\NC(=O)C3=C(C=CC(=C3)O)O)Cl
InChI
InChI=1S/C20H14ClNO5S/c21-15-4-2-1-3-13(15)18-8-6-12(28-18)10-16(20(26)27)22-19(25)14-9-11(23)5-7-17(14)24/h1-10,23-24H,(H,22,25)(H,26,27)/b16-10-
InChIKey
MDEUWQOELRQWSR-YBEGLDIGSA-N
Compound name
(Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(2,5-dihydroxybenzoyl)amino]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

415.0281 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.03538 193.0
[M+Na]+ 438.01732 199.5
[M-H]- 414.02082 199.8
[M+NH4]+ 433.06192 203.9
[M+K]+ 453.99126 192.7
[M+H-H2O]+ 398.02536 187.1
[M+HCOO]- 460.02630 203.2
[M+CH3COO]- 474.04195 215.6
[M+Na-2H]- 436.00277 189.3
[M]+ 415.02755 195.9
[M]- 415.02865 195.9
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