CID 640022

2,5-dimethylterephthalonitrile

Structural Information

Molecular Formula

C₁₀H₈N₂

SMILES

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

InChI

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

InChIKey

ZSJIRGBDYMYVDO-UHFFFAOYSA-N

Compound name

2,5-dimethylbenzene-1,4-dicarbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 225
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]+	157.07602	158.9
[M+Na]+	179.05796	168.7
[M+NH4]+	174.10256	160.3
[M+K]+	195.03190	157.9
[M-H]-	155.06146	149.8
[M+Na-2H]-	177.04341	159.2
[M]+	156.06819	156.6
[M]-	156.06929	156.6

Literature stripe

literature stripe

Patent stripe

patents stripe