CID 2195726

Schembl29883225

Structural Information

Molecular Formula
C22H14ClNO5S
SMILES
C1=CC=C(C=C1)CN2C(=O)/C(=C/C3=CC=C(O3)C4=CC(=C(C=C4)Cl)C(=O)O)/SC2=O
InChI
InChI=1S/C22H14ClNO5S/c23-17-8-6-14(10-16(17)21(26)27)18-9-7-15(29-18)11-19-20(25)24(22(28)30-19)12-13-4-2-1-3-5-13/h1-11H,12H2,(H,26,27)/b19-11-
InChIKey
ULRJSJPKRYEMRS-ODLFYWEKSA-N
Compound name
5-[5-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

439.0281 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.03538 203.7
[M+Na]+ 462.01732 213.5
[M-H]- 438.02082 216.3
[M+NH4]+ 457.06192 214.8
[M+K]+ 477.99126 207.5
[M+H-H2O]+ 422.02536 197.4
[M+HCOO]- 484.02630 214.6
[M+CH3COO]- 498.04195 213.9
[M+Na-2H]- 460.00277 197.4
[M]+ 439.02755 209.4
[M]- 439.02865 209.4
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