CID 7042

Phthalonitrile

Structural Information

Molecular Formula

C₈H₄N₂

SMILES

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

InChI

InChI=1S/C8H4N2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H

InChIKey

XQZYPMVTSDWCCE-UHFFFAOYSA-N

Compound name

benzene-1,2-dicarbonitrile

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 68
References: 18399
Patents: 128.03745 Da
Monoisotopic Mass: 1.0
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]+	129.04473	156.6
[M+Na]+	151.02667	166.2
[M+NH4]+	146.07127	158.2
[M+K]+	167.00061	155.2
[M-H]-	127.03017	147.4
[M+Na-2H]-	149.01212	157.3
[M]+	128.03690	154.2
[M]-	128.03800	154.2

Literature stripe

literature stripe

Patent stripe

patents stripe