CID 2749672

17309-31-8

Structural Information

Molecular Formula

C₁₀H₈N₂

SMILES

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

InChI

InChI=1S/C10H8N2/c1-7-3-8(2)10(6-12)4-9(7)5-11/h3-4H,1-2H3

InChIKey

NQILAVLOKGLTLK-UHFFFAOYSA-N

Compound name

4,6-dimethylbenzene-1,3-dicarbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 156.06874 Da
Monoisotopic Mass: 2.1
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]+	157.076016	146.0
[M+Na]+	179.057958	157.3
[M-H]-	155.061464	150.2
[M+NH4]+	174.102563	160.4
[M+K]+	195.031898	153.7
[M+H-H2O]+	139.066000	131.8
[M+HCOO]-	201.066941	159.3
[M+CH3COO]-	215.082591	213.5
[M+Na-2H]-	177.043406	148.7
[M]+	156.06819142	138.8
[M]-	156.06928858	138.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe