CID 71833009

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

Structural Information

Molecular Formula

C₅H₃F₂N₃

SMILES

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

InChI

InChI=1S/C5H3F2N3/c6-5(7)10-2-1-4(3-8)9-10/h1-2,5H

InChIKey

VGVJQMZTVIRWQH-UHFFFAOYSA-N

Compound name

1-(difluoromethyl)pyrazole-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 143.02951 Da
Monoisotopic Mass: 1.1
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]+	144.03679	118.0
[M+Na]+	166.01873	128.7
[M-H]-	142.02223	116.0
[M+NH4]+	161.06333	136.1
[M+K]+	181.99267	127.1
[M+H-H2O]+	126.02677	102.6
[M+HCOO]-	188.02771	135.3
[M+CH3COO]-	202.04336	186.5
[M+Na-2H]-	164.00418	122.9
[M]+	143.02896	110.5
[M]-	143.03006	110.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe