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: 2
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]+	195.03760	134.4
[M+Na]+	217.01954	143.5
[M-H]-	193.02304	129.3
[M+NH4]+	212.06414	151.5
[M+K]+	232.99348	140.6
[M+H-H2O]+	177.02758	126.0
[M+HCOO]-	239.02852	149.9
[M+CH3COO]-	253.04417	175.6
[M+Na-2H]-	215.00499	137.9
[M]+	194.02977	128.9
[M]-	194.03087	128.9

Literature stripe

literature stripe

Patent stripe

patents stripe