CID 131047558

5-chloro-1-(2,2,2-trifluoroethyl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C6H4ClF3N2O2
SMILES
C1=NN(C(=C1C(=O)O)Cl)CC(F)(F)F
InChI
InChI=1S/C6H4ClF3N2O2/c7-4-3(5(13)14)1-11-12(4)2-6(8,9)10/h1H,2H2,(H,13,14)
InChIKey
FJTMCCASIXIPFF-UHFFFAOYSA-N
Compound name
5-chloro-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

227.99133 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.99861 137.8
[M+Na]+ 250.98055 149.0
[M-H]- 226.98405 134.3
[M+NH4]+ 246.02515 155.4
[M+K]+ 266.95449 145.1
[M+H-H2O]+ 210.98859 130.0
[M+HCOO]- 272.98953 150.3
[M+CH3COO]- 287.00518 183.1
[M+Na-2H]- 248.96600 140.9
[M]+ 227.99078 136.5
[M]- 227.99188 136.5
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