CID 2794795

2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid

Structural Information

Molecular Formula
C11H9NO2S
SMILES
CC1=CC=C(C=C1)C2=NC(=CS2)C(=O)O
InChI
InChI=1S/C11H9NO2S/c1-7-2-4-8(5-3-7)10-12-9(6-15-10)11(13)14/h2-6H,1H3,(H,13,14)
InChIKey
MTVWIZYQYPRZGZ-UHFFFAOYSA-N
Compound name
2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

67
Patents

219.0354 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.042676 145.6
[M+Na]+ 242.024618 155.3
[M-H]- 218.028124 150.9
[M+NH4]+ 237.069223 164.7
[M+K]+ 257.998558 151.5
[M+H-H2O]+ 202.032660 139.4
[M+HCOO]- 264.033601 163.6
[M+CH3COO]- 278.049251 183.1
[M+Na-2H]- 240.010066 146.6
[M]+ 219.03485142 147.9
[M]- 219.03594858 147.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe