CID 24278472

858486-04-1

Structural Information

Molecular Formula
C12H11NO2S
SMILES
C1=CC=C(C=C1)CC2=NC(=CS2)CC(=O)O
InChI
InChI=1S/C12H11NO2S/c14-12(15)7-10-8-16-11(13-10)6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,14,15)
InChIKey
UJRCHAXRBQIJNK-UHFFFAOYSA-N
Compound name
2-(2-benzyl-1,3-thiazol-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.05106 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.05834 150.8
[M+Na]+ 256.04028 162.9
[M+NH4]+ 251.08488 159.1
[M+K]+ 272.01422 156.4
[M-H]- 232.04378 153.5
[M+Na-2H]- 254.02573 157.6
[M]+ 233.05051 153.6
[M]- 233.05161 153.6
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.