CID 4962419

2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetic acid

Structural Information

Molecular Formula
C12H11NO2S
SMILES
CC1=CC(=CC=C1)C2=NC(=CS2)CC(=O)O
InChI
InChI=1S/C12H11NO2S/c1-8-3-2-4-9(5-8)12-13-10(7-16-12)6-11(14)15/h2-5,7H,6H2,1H3,(H,14,15)
InChIKey
DLMICSWBTHJZTQ-UHFFFAOYSA-N
Compound name
2-[2-(3-methylphenyl)-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

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.05834 150.1
[M+Na]+ 256.04028 159.4
[M-H]- 232.04378 155.2
[M+NH4]+ 251.08488 168.6
[M+K]+ 272.01422 155.3
[M+H-H2O]+ 216.04832 143.7
[M+HCOO]- 278.04926 167.8
[M+CH3COO]- 292.06491 186.0
[M+Na-2H]- 254.02573 150.6
[M]+ 233.05051 152.7
[M]- 233.05161 152.7
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