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]+ 250.053236 152.7
[M+Na]+ 272.035178 162.8
[M-H]- 248.038684 158.1
[M+NH4]+ 267.079783 170.6
[M+K]+ 288.009118 158.7
[M+H-H2O]+ 232.043220 146.4
[M+HCOO]- 294.044161 170.7
[M+CH3COO]- 308.059811 188.6
[M+Na-2H]- 270.020626 152.6
[M]+ 249.04541142 156.4
[M]- 249.04650858 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.