CID 12276

Isophthalonitrile

Structural Information

Molecular Formula

C₈H₄N₂

SMILES

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

InChI

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

InChIKey

LAQPNDIUHRHNCV-UHFFFAOYSA-N

Compound name

benzene-1,3-dicarbonitrile

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 18
References: 6863
Patents: 128.03745 Da
Monoisotopic Mass: 0.8
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]+	129.044726	141.5
[M+Na]+	151.026668	152.2
[M-H]-	127.030174	145.3
[M+NH4]+	146.071273	156.1
[M+K]+	167.000608	148.6
[M+H-H2O]+	111.034710	127.0
[M+HCOO]-	173.035651	155.1
[M+CH3COO]-	187.051301	208.2
[M+Na-2H]-	149.012116	145.6
[M]+	128.03690142	133.3
[M]-	128.03799858	133.3

Literature stripe

literature stripe

Patent stripe

patents stripe