CID 115422747

1545708-74-4

Structural Information

Molecular Formula
C7H6F3NO2S
SMILES
CC1=C(N=C(S1)CC(F)(F)F)C(=O)O
InChI
InChI=1S/C7H6F3NO2S/c1-3-5(6(12)13)11-4(14-3)2-7(8,9)10/h2H2,1H3,(H,12,13)
InChIKey
BFMQUKMVTJUQRW-UHFFFAOYSA-N
Compound name
5-methyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-4-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 140.5
[M+Na]+ 247.99636 150.7
[M-H]- 223.99986 138.6
[M+NH4]+ 243.04096 159.4
[M+K]+ 263.97030 147.7
[M+H-H2O]+ 208.00440 133.0
[M+HCOO]- 270.00534 153.3
[M+CH3COO]- 284.02099 183.4
[M+Na-2H]- 245.98181 140.3
[M]+ 225.00659 139.6
[M]- 225.00769 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.