CID 87745

3,3'-[butane-1,4-diylbis(oxy)]bispropiononitrile

Structural Information

Molecular Formula

C₁₀H₁₆N₂O₂

SMILES

C(CCOCCC#N)COCCC#N

InChI

InChI=1S/C10H16N2O2/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h1-4,7-10H2

InChIKey

RCRNVWKZQROUJM-UHFFFAOYSA-N

Compound name

3-[4-(2-cyanoethoxy)butoxy]propanenitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 345
Patents: 196.12119 Da
Monoisotopic Mass: 0.0
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]+	197.128466	145.5
[M+Na]+	219.110408	153.5
[M-H]-	195.113914	147.4
[M+NH4]+	214.155013	158.5
[M+K]+	235.084348	152.6
[M+H-H2O]+	179.118450	130.9
[M+HCOO]-	241.119391	158.4
[M+CH3COO]-	255.135041	217.1
[M+Na-2H]-	217.095856	148.8
[M]+	196.12064142	141.4
[M]-	196.12173858	141.4

Literature stripe

literature stripe

Patent stripe

patents stripe