CID 11960962

4,5-difluorophthalonitrile

Structural Information

Molecular Formula

C₈H₂F₂N₂

SMILES

C1=C(C(=CC(=C1F)F)C#N)C#N

InChI

InChI=1S/C8H2F2N2/c9-7-1-5(3-11)6(4-12)2-8(7)10/h1-2H

InChIKey

KNDUBEZZKOOYMJ-UHFFFAOYSA-N

Compound name

4,5-difluorobenzene-1,2-dicarbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 250
Patents: 164.0186 Da
Monoisotopic Mass: 1.6
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]+	165.02588	138.9
[M+Na]+	187.00782	150.3
[M-H]-	163.01132	141.2
[M+NH4]+	182.05242	152.8
[M+K]+	202.98176	146.9
[M+H-H2O]+	147.01586	123.5
[M+HCOO]-	209.01680	151.4
[M+CH3COO]-	223.03245	213.1
[M+Na-2H]-	184.99327	141.7
[M]+	164.01805	129.6
[M]-	164.01915	129.6

Literature stripe

literature stripe

Patent stripe

patents stripe