CID 67518039

2092678-51-6

Structural Information

Molecular Formula

C₅H₃F₃N₂O₂

SMILES

C1=CN(N=C1C(=O)O)C(F)(F)F

InChI

InChI=1S/C5H3F3N2O2/c6-5(7,8)10-2-1-3(9-10)4(11)12/h1-2H,(H,11,12)

InChIKey

KTHBHWQFPDROPX-UHFFFAOYSA-N

Compound name

1-(trifluoromethyl)pyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 180.01466 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]+	181.02194	129.0
[M+Na]+	203.00388	139.0
[M-H]-	179.00738	125.5
[M+NH4]+	198.04848	147.4
[M+K]+	218.97782	137.3
[M+H-H2O]+	163.01192	120.6
[M+HCOO]-	225.01286	146.4
[M+CH3COO]-	239.02851	175.1
[M+Na-2H]-	200.98933	133.6
[M]+	180.01411	125.1
[M]-	180.01521	125.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe