CID 122365868

1-[3-(difluoromethyl)-1h-pyrazol-5-yl]ethan-1-one

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: 0
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]+	161.052096	128.2
[M+Na]+	183.034038	137.1
[M-H]-	159.037544	125.6
[M+NH4]+	178.078643	147.3
[M+K]+	199.007978	135.1
[M+H-H2O]+	143.042080	120.0
[M+HCOO]-	205.043021	146.7
[M+CH3COO]-	219.058671	174.5
[M+Na-2H]-	181.019486	130.8
[M]+	160.04427142	124.4
[M]-	160.04536858	124.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe