CID 116012

Succinylnitrile

Structural Information

Molecular Formula

C₆H₄N₂O₂

SMILES

C(CC(=O)C#N)C(=O)C#N

InChI

InChI=1S/C6H4N2O2/c7-3-5(9)1-2-6(10)4-8/h1-2H2

InChIKey

KXNKVYYLWIDVCK-UHFFFAOYSA-N

Compound name

butanedioyl dicyanide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 136.02728 Da
Monoisotopic Mass: -0.6
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]+	137.03456	140.6
[M+Na]+	159.01650	149.5
[M-H]-	135.02000	142.9
[M+NH4]+	154.06110	154.8
[M+K]+	174.99044	149.0
[M+H-H2O]+	119.02454	126.4
[M+HCOO]-	181.02548	153.0
[M+CH3COO]-	195.04113	209.2
[M+Na-2H]-	157.00195	142.7
[M]+	136.02673	133.5
[M]-	136.02783	133.5

Literature stripe

literature stripe

Patent stripe

patents stripe