CID 109627

Propanenitrile, 3-(2-butoxyethoxy)-

Structural Information

Molecular Formula

C₉H₁₇NO₂

SMILES

CCCCOCCOCCC#N

InChI

InChI=1S/C9H17NO2/c1-2-3-6-11-8-9-12-7-4-5-10/h2-4,6-9H2,1H3

InChIKey

OSUBSXBLNSDLKI-UHFFFAOYSA-N

Compound name

3-(2-butoxyethoxy)propanenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 6
Patents: 171.12593 Da
Monoisotopic Mass: 0.9
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]+	172.133206	133.4
[M+Na]+	194.115148	141.4
[M-H]-	170.118654	133.8
[M+NH4]+	189.159753	152.1
[M+K]+	210.089088	141.0
[M+H-H2O]+	154.123190	121.8
[M+HCOO]-	216.124131	153.5
[M+CH3COO]-	230.139781	193.8
[M+Na-2H]-	192.100596	139.4
[M]+	171.12538142	133.5
[M]-	171.12647858	133.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe