CID 92474

56637-94-6

Structural Information

Molecular Formula

C₁₅H₂₉NO

SMILES

CCCCCCCCCCCCOCCC#N

InChI

InChI=1S/C15H29NO/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16/h2-12,14-15H2,1H3

InChIKey

ARSMZQPQPVWIFJ-UHFFFAOYSA-N

Compound name

3-dodecoxypropanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 239.22491 Da
Monoisotopic Mass: 5.4
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]+	240.23219	154.8
[M+Na]+	262.21413	160.7
[M-H]-	238.21763	154.3
[M+NH4]+	257.25873	171.2
[M+K]+	278.18807	158.4
[M+H-H2O]+	222.22217	142.4
[M+HCOO]-	284.22311	173.0
[M+CH3COO]-	298.23876	208.2
[M+Na-2H]-	260.19958	158.0
[M]+	239.22436	155.7
[M]-	239.22546	155.7

Literature stripe

literature stripe

Patent stripe

patents stripe