CID 596118

2-(5-methyl-3-(trifluoromethyl)-1h-pyrazol-1-yl)acetic acid

Structural Information

Molecular Formula
C7H7F3N2O2
SMILES
CC1=CC(=NN1CC(=O)O)C(F)(F)F
InChI
InChI=1S/C7H7F3N2O2/c1-4-2-5(7(8,9)10)11-12(4)3-6(13)14/h2H,3H2,1H3,(H,13,14)
InChIKey
RBHQAIFXLJIFFM-UHFFFAOYSA-N
Compound name
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

324
Patents

208.04596 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.05324 138.0
[M+Na]+ 231.03518 148.1
[M-H]- 207.03868 134.6
[M+NH4]+ 226.07978 155.7
[M+K]+ 247.00912 145.9
[M+H-H2O]+ 191.04322 129.6
[M+HCOO]- 253.04416 154.7
[M+CH3COO]- 267.05981 182.3
[M+Na-2H]- 229.02063 140.9
[M]+ 208.04541 135.2
[M]- 208.04651 135.2
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