CID 82605563

1374032-37-7

Structural Information

Molecular Formula

C₆H₅F₃N₂O₂

SMILES

C1=C(NN=C1C(F)(F)F)CC(=O)O

InChI

InChI=1S/C6H5F3N2O2/c7-6(8,9)4-1-3(10-11-4)2-5(12)13/h1H,2H2,(H,10,11)(H,12,13)

InChIKey

URFAHOJJROCHKD-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 194.03032 Da
Monoisotopic Mass: 0.6
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]+	195.037596	134.4
[M+Na]+	217.019538	143.5
[M-H]-	193.023044	129.3
[M+NH4]+	212.064143	151.5
[M+K]+	232.993478	140.6
[M+H-H2O]+	177.027580	126.0
[M+HCOO]-	239.028521	149.9
[M+CH3COO]-	253.044171	175.6
[M+Na-2H]-	215.004986	137.9
[M]+	194.02977142	128.9
[M]-	194.03086858	128.9

Literature stripe

literature stripe

Patent stripe

patents stripe