CID 53427838

8-oxiranyloctane-1,2-diol

Structural Information

Molecular Formula

C₁₀H₂₀O₃

SMILES

C1C(O1)CCCCCCC(CO)O

InChI

InChI=1S/C10H20O3/c11-7-9(12)5-3-1-2-4-6-10-8-13-10/h9-12H,1-8H2

InChIKey

VPIQDISYPDEOGJ-UHFFFAOYSA-N

Compound name

8-(oxiran-2-yl)octane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 188.14125 Da
Monoisotopic Mass: 1.1
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]+	189.148526	143.0
[M+Na]+	211.130468	149.6
[M-H]-	187.133974	145.0
[M+NH4]+	206.175073	155.4
[M+K]+	227.104408	147.8
[M+H-H2O]+	171.138510	136.7
[M+HCOO]-	233.139451	161.7
[M+CH3COO]-	247.155101	182.5
[M+Na-2H]-	209.115916	147.6
[M]+	188.14070142	147.6
[M]-	188.14179858	147.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.