CID 220794

3-(nonyloxy)propanenitrile

Structural Information

Molecular Formula

C₁₂H₂₃NO

SMILES

CCCCCCCCCOCCC#N

InChI

InChI=1S/C12H23NO/c1-2-3-4-5-6-7-8-11-14-12-9-10-13/h2-9,11-12H2,1H3

InChIKey

AZDYBNAAPZWEMG-UHFFFAOYSA-N

Compound name

3-nonoxypropanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 197.17796 Da
Monoisotopic Mass: 3.7
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]+	198.185236	143.1
[M+Na]+	220.167178	150.1
[M-H]-	196.170684	143.2
[M+NH4]+	215.211783	161.0
[M+K]+	236.141118	148.5
[M+H-H2O]+	180.175220	131.3
[M+HCOO]-	242.176161	162.2
[M+CH3COO]-	256.191811	200.2
[M+Na-2H]-	218.152626	147.7
[M]+	197.17741142	143.0
[M]-	197.17850858	143.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe