CID 5273731

Chembl183190

Structural Information

Molecular Formula
C23H21ClN2O4S
SMILES
C1CCC(CC1)N(C2=NC=C(S2)C(=O)O)C(=O)C3=CC=C(C=C3)OC4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H21ClN2O4S/c24-16-8-12-19(13-9-16)30-18-10-6-15(7-11-18)21(27)26(17-4-2-1-3-5-17)23-25-14-20(31-23)22(28)29/h6-14,17H,1-5H2,(H,28,29)
InChIKey
KBEQYCCGQMFBBF-UHFFFAOYSA-N
Compound name
2-[[4-(4-chlorophenoxy)benzoyl]-cyclohexylamino]-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

456.09106 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.09834 204.4
[M+Na]+ 479.08028 208.4
[M-H]- 455.08378 215.3
[M+NH4]+ 474.12488 213.4
[M+K]+ 495.05422 203.3
[M+H-H2O]+ 439.08832 195.4
[M+HCOO]- 501.08926 213.5
[M+CH3COO]- 515.10491 212.2
[M+Na-2H]- 477.06573 200.5
[M]+ 456.09051 206.4
[M]- 456.09161 206.4
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.