CID 2060883

2-[3-(trifluoromethyl)-1h-pyrazol-1-yl]acetic acid

Structural Information

Molecular Formula
C6H5F3N2O2
SMILES
C1=CN(N=C1C(F)(F)F)CC(=O)O
InChI
InChI=1S/C6H5F3N2O2/c7-6(8,9)4-1-2-11(10-4)3-5(12)13/h1-2H,3H2,(H,12,13)
InChIKey
GTIGZYNSHOYHSP-UHFFFAOYSA-N
Compound name
2-[3-(trifluoromethyl)pyrazol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

103
Patents

194.03032 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.03760 133.7
[M+Na]+ 217.01954 143.3
[M-H]- 193.02304 130.0
[M+NH4]+ 212.06414 151.6
[M+K]+ 232.99348 141.3
[M+H-H2O]+ 177.02758 125.1
[M+HCOO]- 239.02852 150.7
[M+CH3COO]- 253.04417 178.1
[M+Na-2H]- 215.00499 137.8
[M]+ 194.02977 130.1
[M]- 194.03087 130.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe