CID 75572

1,2,3-tris(2-cyanoethoxy)propane

Structural Information

Molecular Formula

C₁₂H₁₇N₃O₃

SMILES

C(COCC(COCCC#N)OCCC#N)C#N

InChI

InChI=1S/C12H17N3O3/c13-4-1-7-16-10-12(18-9-3-6-15)11-17-8-2-5-14/h12H,1-3,7-11H2

InChIKey

ALGVJKNIAOBBBJ-UHFFFAOYSA-N

Compound name

3-[2,3-bis(2-cyanoethoxy)propoxy]propanenitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 980
Patents: 251.127 Da
Monoisotopic Mass: -1.1
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]+	252.13428	198.0
[M+Na]+	274.11622	201.5
[M+NH4]+	269.16082	195.8
[M+K]+	290.09016	192.8
[M-H]-	250.11972	187.7
[M+Na-2H]-	272.10167	193.1
[M]+	251.12645	194.4
[M]-	251.12755	194.4

Literature stripe

literature stripe

Patent stripe

patents stripe