CID 20509021

91054-94-3

Structural Information

Molecular Formula

C₉H₁₄N₂O₃

SMILES

C(COCC(COCCC#N)O)C#N

InChI

InChI=1S/C9H14N2O3/c10-3-1-5-13-7-9(12)8-14-6-2-4-11/h9,12H,1-2,5-8H2

InChIKey

KBUBTZMZSVZFQU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 198.10045 Da
Monoisotopic Mass: -1.3
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]+	199.107726	147.5
[M+Na]+	221.089668	155.1
[M-H]-	197.093174	148.5
[M+NH4]+	216.134273	159.8
[M+K]+	237.063608	154.7
[M+H-H2O]+	181.097710	133.0
[M+HCOO]-	243.098651	159.1
[M+CH3COO]-	257.114301	215.2
[M+Na-2H]-	219.075116	149.7
[M]+	198.09990142	142.3
[M]-	198.10099858	142.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe