CID 68805

Decominol

Structural Information

Molecular Formula

C₁₃H₂₉NO₂

SMILES

CCCCCCCCCCOCC(CN)O

InChI

InChI=1S/C13H29NO2/c1-2-3-4-5-6-7-8-9-10-16-12-13(15)11-14/h13,15H,2-12,14H2,1H3

InChIKey

GZIZSEZACLNKGZ-UHFFFAOYSA-N

Compound name

1-amino-3-decoxypropan-2-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 12
References: 62
Patents: 231.21983 Da
Monoisotopic Mass: 3.0
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]+	232.22711	162.3
[M+Na]+	254.20905	165.0
[M-H]-	230.21255	159.2
[M+NH4]+	249.25365	179.0
[M+K]+	270.18299	163.0
[M+H-H2O]+	214.21709	156.0
[M+HCOO]-	276.21803	182.1
[M+CH3COO]-	290.23368	194.6
[M+Na-2H]-	252.19450	162.9
[M]+	231.21928	164.6
[M]-	231.22038	164.6

Literature stripe

literature stripe

Patent stripe

patents stripe