CID 5273715

Chembl181831

Structural Information

Molecular Formula
C20H18N2O4S
SMILES
CC(C)N(C1=NC=C(S1)C(=O)O)C(=O)C2=CC=C(C=C2)OC3=CC=CC=C3
InChI
InChI=1S/C20H18N2O4S/c1-13(2)22(20-21-12-17(27-20)19(24)25)18(23)14-8-10-16(11-9-14)26-15-6-4-3-5-7-15/h3-13H,1-2H3,(H,24,25)
InChIKey
JNSFZDJLXUZMFH-UHFFFAOYSA-N
Compound name
2-[(4-phenoxybenzoyl)-propan-2-ylamino]-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.09872 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.10600 189.5
[M+Na]+ 405.08794 194.6
[M-H]- 381.09144 198.3
[M+NH4]+ 400.13254 200.9
[M+K]+ 421.06188 191.6
[M+H-H2O]+ 365.09598 180.6
[M+HCOO]- 427.09692 205.8
[M+CH3COO]- 441.11257 218.6
[M+Na-2H]- 403.07339 187.1
[M]+ 382.09817 193.6
[M]- 382.09927 193.6
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.