CID 85577

3-(decyloxy)propionitrile

Structural Information

Molecular Formula

C₁₃H₂₅NO

SMILES

CCCCCCCCCCOCCC#N

InChI

InChI=1S/C13H25NO/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14/h2-10,12-13H2,1H3

InChIKey

VBBZORLTUCTLEO-UHFFFAOYSA-N

Compound name

3-decoxypropanenitrile

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 32
Patents: 211.19362 Da
Monoisotopic Mass: 4.3
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]+	212.200896	147.0
[M+Na]+	234.182838	153.6
[M-H]-	210.186344	146.9
[M+NH4]+	229.227443	164.4
[M+K]+	250.156778	151.8
[M+H-H2O]+	194.190880	135.0
[M+HCOO]-	256.191821	165.8
[M+CH3COO]-	270.207471	202.8
[M+Na-2H]-	232.168286	151.1
[M]+	211.19307142	147.3
[M]-	211.19416858	147.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe