CID 17024663

1003320-00-0

Structural Information

Molecular Formula

C₇H₇F₃N₂O₂

SMILES

CC1=NN(C(=C1)C(F)(F)F)CC(=O)O

InChI

InChI=1S/C7H7F3N2O2/c1-4-2-5(7(8,9)10)12(11-4)3-6(13)14/h2H,3H2,1H3,(H,13,14)

InChIKey

AOZDTWHBSYCPSX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
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	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

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe