CID 606540

128694-63-3

Structural Information

Molecular Formula

C₆H₅F₃N₂O₂

SMILES

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

InChI

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

InChIKey

AQUQLOWJSBFHBD-UHFFFAOYSA-N

Compound name

2-methyl-5-(trifluoromethyl)pyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 262
Patents: 194.03032 Da
Monoisotopic Mass: 1.0
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]+	195.03760	142.3
[M+Na]+	217.01954	149.4
[M+NH4]+	212.06414	145.9
[M+K]+	232.99348	148.4
[M-H]-	193.02304	136.0
[M+Na-2H]-	215.00499	143.6
[M]+	194.02977	140.9
[M]-	194.03087	140.9

Literature stripe

literature stripe

Patent stripe

patents stripe