CID 2773806

128455-63-0

Structural Information

Molecular Formula

C₆H₄ClF₃N₂O₂

SMILES

CN1C(=C(C(=N1)C(F)(F)F)C(=O)O)Cl

InChI

InChI=1S/C6H4ClF3N2O2/c1-12-4(7)2(5(13)14)3(11-12)6(8,9)10/h1H3,(H,13,14)

InChIKey

IKGVBNQPAJOSFP-UHFFFAOYSA-N

Compound name

5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 117
Patents: 227.99133 Da
Monoisotopic Mass: 1.6
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]+	228.99861	137.4
[M+Na]+	250.98055	149.5
[M-H]-	226.98405	134.4
[M+NH4]+	246.02515	155.4
[M+K]+	266.95449	145.6
[M+H-H2O]+	210.98859	130.0
[M+HCOO]-	272.98953	149.9
[M+CH3COO]-	287.00518	184.4
[M+Na-2H]-	248.96600	139.9
[M]+	227.99078	136.5
[M]-	227.99188	136.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe