CID 206367

49779-96-6

Structural Information

Molecular Formula
C13H11ClN2O3S
SMILES
CC(=O)NC1=NC(=C(S1)CC(=O)O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H11ClN2O3S/c1-7(17)15-13-16-12(10(20-13)6-11(18)19)8-2-4-9(14)5-3-8/h2-5H,6H2,1H3,(H,18,19)(H,15,16,17)
InChIKey
WRDDUWAOAXNARV-UHFFFAOYSA-N
Compound name
2-[2-acetamido-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

310.01788 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.02516 167.0
[M+Na]+ 333.00710 176.0
[M-H]- 309.01060 172.2
[M+NH4]+ 328.05170 182.9
[M+K]+ 348.98104 170.5
[M+H-H2O]+ 293.01514 161.0
[M+HCOO]- 355.01608 180.0
[M+CH3COO]- 369.03173 200.5
[M+Na-2H]- 330.99255 165.8
[M]+ 310.01733 171.7
[M]- 310.01843 171.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe