CID 59942311

1814920-62-1

Structural Information

Molecular Formula

C₇H₈F₂N₂O

SMILES

CC(=O)C1=CN(N=C1C(F)F)C

InChI

InChI=1S/C7H8F2N2O/c1-4(12)5-3-11(2)10-6(5)7(8)9/h3,7H,1-2H3

InChIKey

BEZVCXLDJHKSQE-UHFFFAOYSA-N

Compound name

1-[3-(difluoromethyl)-1-methylpyrazol-4-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 174.06047 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]+	175.06775	131.4
[M+Na]+	197.04969	141.3
[M-H]-	173.05319	130.4
[M+NH4]+	192.09429	151.1
[M+K]+	213.02363	139.9
[M+H-H2O]+	157.05773	123.2
[M+HCOO]-	219.05867	151.1
[M+CH3COO]-	233.07432	181.4
[M+Na-2H]-	195.03514	133.4
[M]+	174.05992	130.3
[M]-	174.06102	130.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe