CID 596118

345637-71-0

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: 294
Patents: 208.04596 Da
Monoisotopic Mass: 1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	209.05324	146.4
[M+Na]+	231.03518	153.3
[M+NH4]+	226.07978	149.9
[M+K]+	247.00912	152.1
[M-H]-	207.03868	140.2
[M+Na-2H]-	229.02063	147.5
[M]+	208.04541	145.0
[M]-	208.04651	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe