CID 71758119

1-(difluoromethyl)-1h-pyrazole-3-carbaldehyde

Structural Information

Molecular Formula

C₅H₄F₂N₂O

SMILES

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

InChI

InChI=1S/C5H4F2N2O/c6-5(7)9-2-1-4(3-10)8-9/h1-3,5H

InChIKey

ATWIFXNYFADQFA-UHFFFAOYSA-N

Compound name

1-(difluoromethyl)pyrazole-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 146.02917 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]+	147.03645	122.4
[M+Na]+	169.01839	132.5
[M-H]-	145.02189	121.2
[M+NH4]+	164.06299	142.9
[M+K]+	184.99233	131.2
[M+H-H2O]+	129.02643	114.1
[M+HCOO]-	191.02737	143.7
[M+CH3COO]-	205.04302	173.3
[M+Na-2H]-	167.00384	127.3
[M]+	146.02862	120.8
[M]-	146.02972	120.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe