CID 28875557

915030-08-9

Structural Information

Molecular Formula
C5H2F3NO2S
SMILES
C1=C(N=C(S1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C5H2F3NO2S/c6-5(7,8)4-9-2(1-12-4)3(10)11/h1H,(H,10,11)
InChIKey
KPPCPQREZHKKRA-UHFFFAOYSA-N
Compound name
2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

252
Patents

196.97583 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.98311 132.0
[M+Na]+ 219.96505 142.2
[M-H]- 195.96855 130.0
[M+NH4]+ 215.00965 151.7
[M+K]+ 235.93899 139.7
[M+H-H2O]+ 179.97309 124.5
[M+HCOO]- 241.97403 145.5
[M+CH3COO]- 255.98968 176.2
[M+Na-2H]- 217.95050 133.4
[M]+ 196.97528 130.0
[M]- 196.97638 130.0
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