CID 122365868

5-acetyl-3-(difluoromethyl)-1h-pyrazole

Structural Information

Molecular Formula

C₆H₆F₂N₂O

SMILES

CC(=O)C1=NNC(=C1)C(F)F

InChI

InChI=1S/C6H6F2N2O/c1-3(11)4-2-5(6(7)8)10-9-4/h2,6H,1H3,(H,9,10)

InChIKey

QEJUCYLOXZMIQD-UHFFFAOYSA-N

Compound name

1-[5-(difluoromethyl)-1H-pyrazol-3-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 160.04482 Da
Monoisotopic Mass: 0.9
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]+	161.05210	128.2
[M+Na]+	183.03404	137.1
[M-H]-	159.03754	125.6
[M+NH4]+	178.07864	147.3
[M+K]+	199.00798	135.1
[M+H-H2O]+	143.04208	120.0
[M+HCOO]-	205.04302	146.7
[M+CH3COO]-	219.05867	174.5
[M+Na-2H]-	181.01949	130.8
[M]+	160.04427	124.4
[M]-	160.04537	124.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe