CID 596095

155377-19-8

Structural Information

Molecular Formula

C₇H₇F₃N₂O₂

SMILES

CCOC(=O)C1=C(NN=C1)C(F)(F)F

InChI

InChI=1S/C7H7F3N2O2/c1-2-14-6(13)4-3-11-12-5(4)7(8,9)10/h3H,2H2,1H3,(H,11,12)

InChIKey

VYXIHSAEOXPAEY-UHFFFAOYSA-N

Compound name

ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 644
Patents: 208.04596 Da
Monoisotopic Mass: 1.4
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]+	209.05324	145.9
[M+Na]+	231.03518	152.5
[M+NH4]+	226.07978	149.4
[M+K]+	247.00912	151.1
[M-H]-	207.03868	139.5
[M+Na-2H]-	229.02063	147.2
[M]+	208.04541	144.4
[M]-	208.04651	144.4

Literature stripe

literature stripe

Patent stripe

patents stripe