CID 459434

401-73-0

Structural Information

Molecular Formula

C₄H₃F₃N₂O

SMILES

C1C(=NNC1=O)C(F)(F)F

InChI

InChI=1S/C4H3F3N2O/c5-4(6,7)2-1-3(10)9-8-2/h1H2,(H,9,10)

InChIKey

PMTWALQJNWEDLH-UHFFFAOYSA-N

Compound name

3-(trifluoromethyl)-1,4-dihydropyrazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 15
Patents: 152.01974 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]+	153.02702	132.4
[M+Na]+	175.00896	139.5
[M+NH4]+	170.05356	136.9
[M+K]+	190.98290	137.6
[M-H]-	151.01246	126.6
[M+Na-2H]-	172.99441	134.3
[M]+	152.01919	131.2
[M]-	152.02029	131.2

Literature stripe

literature stripe

Patent stripe

patents stripe