CID 5273716

Chembl181724

Structural Information

Molecular Formula
C22H20N2O4S2
SMILES
C1CSCCC1N(C2=NC=C(S2)C(=O)O)C(=O)C3=CC=C(C=C3)OC4=CC=CC=C4
InChI
InChI=1S/C22H20N2O4S2/c25-20(15-6-8-18(9-7-15)28-17-4-2-1-3-5-17)24(16-10-12-29-13-11-16)22-23-14-19(30-22)21(26)27/h1-9,14,16H,10-13H2,(H,26,27)
InChIKey
AXRKNGLAVUGBBH-UHFFFAOYSA-N
Compound name
2-[(4-phenoxybenzoyl)-(thian-4-yl)amino]-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

440.08646 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.09374 199.5
[M+Na]+ 463.07568 202.8
[M-H]- 439.07918 209.5
[M+NH4]+ 458.12028 208.4
[M+K]+ 479.04962 198.0
[M+H-H2O]+ 423.08372 191.0
[M+HCOO]- 485.08466 208.4
[M+CH3COO]- 499.10031 206.9
[M+Na-2H]- 461.06113 196.8
[M]+ 440.08591 199.5
[M]- 440.08701 199.5
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.