CID 79229

5327-02-6

Structural Information

Molecular Formula

SMILES

CCCCCCOCCC#N

InChI

InChI=1S/C9H17NO/c1-2-3-4-5-8-11-9-6-7-10/h2-6,8-9H2,1H3

InChIKey

CVGVUZQHVVQSRO-UHFFFAOYSA-N

Compound name

3-hexoxypropanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 114
Patents: 155.13101 Da
Monoisotopic Mass: 2.1
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]+	156.138286	131.3
[M+Na]+	178.120228	139.4
[M-H]-	154.123734	131.8
[M+NH4]+	173.164833	150.7
[M+K]+	194.094168	138.6
[M+H-H2O]+	138.128270	120.0
[M+HCOO]-	200.129211	151.3
[M+CH3COO]-	214.144861	192.0
[M+Na-2H]-	176.105676	137.3
[M]+	155.13046142	130.2
[M]-	155.13155858	130.2

Literature stripe

literature stripe

Patent stripe

patents stripe