CID 52311125

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

Structural Information

Molecular Formula
C7H6F3NO2S
SMILES
CC1=C(SC(=N1)CC(F)(F)F)C(=O)O
InChI
InChI=1S/C7H6F3NO2S/c1-3-5(6(12)13)14-4(11-3)2-7(8,9)10/h2H2,1H3,(H,12,13)
InChIKey
JYHPIPGZGVCHDG-UHFFFAOYSA-N
Compound name
4-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.00714 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.01442 151.2
[M+Na]+ 247.99636 157.8
[M+NH4]+ 243.04096 155.7
[M+K]+ 263.97030 154.3
[M-H]- 223.99986 145.9
[M+Na-2H]- 245.98181 151.7
[M]+ 225.00659 150.6
[M]- 225.00769 150.6
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.