CID 76921

3386-87-6

Structural Information

Molecular Formula

C₈H₁₂N₂O₂

SMILES

C(COCCOCCC#N)C#N

InChI

InChI=1S/C8H12N2O2/c9-3-1-5-11-7-8-12-6-2-4-10/h1-2,5-8H2

InChIKey

VTHRQKSLPFJQHN-UHFFFAOYSA-N

Compound name

3-[2-(2-cyanoethoxy)ethoxy]propanenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2627
Patents: 168.08987 Da
Monoisotopic Mass: -0.7
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]+	169.09715	161.2
[M+Na]+	191.07909	168.2
[M+NH4]+	186.12369	161.4
[M+K]+	207.05303	158.3
[M-H]-	167.08259	149.8
[M+Na-2H]-	189.06454	159.1
[M]+	168.08932	157.6
[M]-	168.09042	157.6

Literature stripe

literature stripe

Patent stripe

patents stripe