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]+ 226.014416 140.5
[M+Na]+ 247.996358 150.7
[M-H]- 223.999864 138.6
[M+NH4]+ 243.040963 159.4
[M+K]+ 263.970298 147.7
[M+H-H2O]+ 208.004400 133.0
[M+HCOO]- 270.005341 153.3
[M+CH3COO]- 284.020991 183.4
[M+Na-2H]- 245.981806 140.3
[M]+ 225.00659142 139.6
[M]- 225.00768858 139.6
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.