CID 5273717

Chembl183403

Structural Information

Molecular Formula
C22H20N2O6S2
SMILES
C1CS(=O)(=O)CCC1N(C2=NC=C(S2)C(=O)O)C(=O)C3=CC=C(C=C3)OC4=CC=CC=C4
InChI
InChI=1S/C22H20N2O6S2/c25-20(15-6-8-18(9-7-15)30-17-4-2-1-3-5-17)24(16-10-12-32(28,29)13-11-16)22-23-14-19(31-22)21(26)27/h1-9,14,16H,10-13H2,(H,26,27)
InChIKey
KLEYAYMTNOMSGJ-UHFFFAOYSA-N
Compound name
2-[(1,1-dioxothian-4-yl)-(4-phenoxybenzoyl)amino]-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

472.0763 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.08358 206.3
[M+Na]+ 495.06552 210.7
[M-H]- 471.06902 216.5
[M+NH4]+ 490.11012 215.5
[M+K]+ 511.03946 206.7
[M+H-H2O]+ 455.07356 198.2
[M+HCOO]- 517.07450 215.6
[M+CH3COO]- 531.09015 228.7
[M+Na-2H]- 493.05097 205.4
[M]+ 472.07575 208.4
[M]- 472.07685 208.4
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

No patent data available for this compound.