CID 588396

2-methylisophthalonitrile

Structural Information

Molecular Formula

C₉H₆N₂

SMILES

CC1=C(C=CC=C1C#N)C#N

InChI

InChI=1S/C9H6N2/c1-7-8(5-10)3-2-4-9(7)6-11/h2-4H,1H3

InChIKey

SVQCNROYIFLAMR-UHFFFAOYSA-N

Compound name

2-methylbenzene-1,3-dicarbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 450
Patents: 142.0531 Da
Monoisotopic Mass: 1.7
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]+	143.06038	157.7
[M+Na]+	165.04232	167.4
[M+NH4]+	160.08692	159.2
[M+K]+	181.01626	156.5
[M-H]-	141.04582	148.5
[M+Na-2H]-	163.02777	158.2
[M]+	142.05255	155.3
[M]-	142.05365	155.3

Literature stripe

literature stripe

Patent stripe

patents stripe