CID 86712

2-propanol, 1-chloro-3-(decyloxy)-

Structural Information

Molecular Formula

C₁₃H₂₇ClO₂

SMILES

CCCCCCCCCCOCC(CCl)O

InChI

InChI=1S/C13H27ClO2/c1-2-3-4-5-6-7-8-9-10-16-12-13(15)11-14/h13,15H,2-12H2,1H3

InChIKey

YIEWJUDIKXQGKF-UHFFFAOYSA-N

Compound name

1-chloro-3-decoxypropan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 250.16995 Da
Monoisotopic Mass: 4.6
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]+	251.17723	163.2
[M+Na]+	273.15917	167.7
[M-H]-	249.16267	160.8
[M+NH4]+	268.20377	180.8
[M+K]+	289.13311	163.9
[M+H-H2O]+	233.16721	158.5
[M+HCOO]-	295.16815	178.3
[M+CH3COO]-	309.18380	194.1
[M+Na-2H]-	271.14462	164.4
[M]+	250.16940	169.3
[M]-	250.17050	169.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe