CID 16227585

923105-85-5

Structural Information

Molecular Formula
C12H11NO3S
SMILES
CC1=CC=C(C=C1)C2=CSC(=O)N2CC(=O)O
InChI
InChI=1S/C12H11NO3S/c1-8-2-4-9(5-3-8)10-7-17-12(16)13(10)6-11(14)15/h2-5,7H,6H2,1H3,(H,14,15)
InChIKey
KACFQNORGUIBBJ-UHFFFAOYSA-N
Compound name
2-[4-(4-methylphenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.04596 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.05324 152.7
[M+Na]+ 272.03518 162.8
[M-H]- 248.03868 158.1
[M+NH4]+ 267.07978 170.6
[M+K]+ 288.00912 158.7
[M+H-H2O]+ 232.04322 146.4
[M+HCOO]- 294.04416 170.7
[M+CH3COO]- 308.05981 188.6
[M+Na-2H]- 270.02063 152.6
[M]+ 249.04541 156.4
[M]- 249.04651 156.4
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

No patent data available for this compound.