CID 112639649

5-methyl-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid

Structural Information

Molecular Formula
C6H4F3NO2S
SMILES
CC1=C(N=C(S1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C6H4F3NO2S/c1-2-3(4(11)12)10-5(13-2)6(7,8)9/h1H3,(H,11,12)
InChIKey
ITAFZLXXDDJRII-UHFFFAOYSA-N
Compound name
5-methyl-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

210.99149 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.99877 135.9
[M+Na]+ 233.98071 146.5
[M-H]- 209.98421 134.2
[M+NH4]+ 229.02531 155.4
[M+K]+ 249.95465 143.8
[M+H-H2O]+ 193.98875 128.6
[M+HCOO]- 255.98969 149.1
[M+CH3COO]- 270.00534 180.4
[M+Na-2H]- 231.96616 136.2
[M]+ 210.99094 134.7
[M]- 210.99204 134.7
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