CID 677044

Oprea1_199671

Structural Information

Molecular Formula
C12H9ClN2O3S
SMILES
C1=CC=C(C(=C1)C(=O)NC2=NC(=CS2)CC(=O)O)Cl
InChI
InChI=1S/C12H9ClN2O3S/c13-9-4-2-1-3-8(9)11(18)15-12-14-7(6-19-12)5-10(16)17/h1-4,6H,5H2,(H,16,17)(H,14,15,18)
InChIKey
MBBKORPBNSPVEM-UHFFFAOYSA-N
Compound name
2-[2-[(2-chlorobenzoyl)amino]-1,3-thiazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

296.00223 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.00951 162.7
[M+Na]+ 318.99145 171.3
[M-H]- 294.99495 167.7
[M+NH4]+ 314.03605 178.8
[M+K]+ 334.96539 166.0
[M+H-H2O]+ 278.99949 156.6
[M+HCOO]- 341.00043 176.1
[M+CH3COO]- 355.01608 196.3
[M+Na-2H]- 316.97690 162.6
[M]+ 296.00168 166.6
[M]- 296.00278 166.6
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

patents stripe