CID 12172

Terephthalonitrile

Structural Information

Molecular Formula

C₈H₄N₂

SMILES

C1=CC(=CC=C1C#N)C#N

InChI

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

InChIKey

BHXFKXOIODIUJO-UHFFFAOYSA-N

Compound name

benzene-1,4-dicarbonitrile

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 38
References: 8122
Patents: 128.03745 Da
Monoisotopic Mass: 0.9
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	141.5
[M+Na]+	151.02667	152.2
[M-H]-	127.03017	145.3
[M+NH4]+	146.07127	156.1
[M+K]+	167.00061	148.6
[M+H-H2O]+	111.03471	127.0
[M+HCOO]-	173.03565	155.1
[M+CH3COO]-	187.05130	208.2
[M+Na-2H]-	149.01212	145.6
[M]+	128.03690	133.3
[M]-	128.03800	133.3

Literature stripe

literature stripe

Patent stripe

patents stripe