CID 74639

Sebaconitrile

Structural Information

Molecular Formula

C₁₀H₁₆N₂

SMILES

C(CCCCC#N)CCCC#N

InChI

InChI=1S/C10H16N2/c11-9-7-5-3-1-2-4-6-8-10-12/h1-8H2

InChIKey

DFJYZCUIKPGCSG-UHFFFAOYSA-N

Compound name

decanedinitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 3656
Patents: 164.13135 Da
Monoisotopic Mass: 1.8
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]+	165.13863	143.7
[M+Na]+	187.12057	151.9
[M-H]-	163.12407	145.7
[M+NH4]+	182.16517	157.7
[M+K]+	203.09451	150.1
[M+H-H2O]+	147.12861	129.4
[M+HCOO]-	209.12955	156.3
[M+CH3COO]-	223.14520	214.6
[M+Na-2H]-	185.10602	146.9
[M]+	164.13080	137.9
[M]-	164.13190	137.9

Literature stripe

literature stripe

Patent stripe

patents stripe