CID 51064035

866472-53-9

Structural Information

Molecular Formula

C₆H₇F₃N₂O

SMILES

CCN1C(=O)CC(=N1)C(F)(F)F

InChI

InChI=1S/C6H7F3N2O/c1-2-11-5(12)3-4(10-11)6(7,8)9/h2-3H2,1H3

InChIKey

NESMTDYSHSBSJX-UHFFFAOYSA-N

Compound name

2-ethyl-5-(trifluoromethyl)-4H-pyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 180.05104 Da
Monoisotopic Mass: 1.2
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]+	181.05832	141.5
[M+Na]+	203.04026	149.1
[M+NH4]+	198.08486	146.1
[M+K]+	219.01420	146.7
[M-H]-	179.04376	136.3
[M+Na-2H]-	201.02571	143.3
[M]+	180.05049	140.6
[M]-	180.05159	140.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe