CID 2775665

113100-53-1

Structural Information

Molecular Formula

C₆H₅F₃N₂O₂

SMILES

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

InChI

InChI=1S/C6H5F3N2O2/c1-11-2-3(5(12)13)4(10-11)6(7,8)9/h2H,1H3,(H,12,13)

InChIKey

FZNKJQNEJGXCJH-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 2
References: 719
Patents: 194.03032 Da
Monoisotopic Mass: 0.7
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]+	195.037596	133.3
[M+Na]+	217.019538	143.8
[M-H]-	193.023044	130.0
[M+NH4]+	212.064143	151.5
[M+K]+	232.993478	141.9
[M+H-H2O]+	177.027580	125.1
[M+HCOO]-	239.028521	150.3
[M+CH3COO]-	253.044171	179.3
[M+Na-2H]-	215.004986	136.7
[M]+	194.02977142	130.1
[M]-	194.03086858	130.1

Literature stripe

literature stripe

Patent stripe

patents stripe