CID 109894

Propanenitrile, 3-(tridecyloxy)-

Structural Information

Molecular Formula

C₁₆H₃₁NO

SMILES

CCCCCCCCCCCCCOCCC#N

InChI

InChI=1S/C16H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-16-13-14-17/h2-13,15-16H2,1H3

InChIKey

QNXKSVYXNGTPLX-UHFFFAOYSA-N

Compound name

3-tridecoxypropanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 253.24057 Da
Monoisotopic Mass: 5.9
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]+	254.24785	158.7
[M+Na]+	276.22979	164.1
[M-H]-	252.23329	158.0
[M+NH4]+	271.27439	174.5
[M+K]+	292.20373	161.6
[M+H-H2O]+	236.23783	146.1
[M+HCOO]-	298.23877	176.6
[M+CH3COO]-	312.25442	210.9
[M+Na-2H]-	274.21524	161.4
[M]+	253.24002	159.9
[M]-	253.24112	159.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe