CID 11229094

3-(hexyloxy)propane-1,2-diol

Structural Information

Molecular Formula

C₉H₂₀O₃

SMILES

CCCCCCOCC(CO)O

InChI

InChI=1S/C9H20O3/c1-2-3-4-5-6-12-8-9(11)7-10/h9-11H,2-8H2,1H3

InChIKey

MQVMITUCTLYRNV-UHFFFAOYSA-N

Compound name

3-hexoxypropane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 1767
Patents: 176.14125 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]+	177.14853	143.5
[M+Na]+	199.13047	148.3
[M-H]-	175.13397	140.4
[M+NH4]+	194.17507	162.4
[M+K]+	215.10441	147.3
[M+H-H2O]+	159.13851	138.5
[M+HCOO]-	221.13945	163.0
[M+CH3COO]-	235.15510	177.7
[M+Na-2H]-	197.11592	146.6
[M]+	176.14070	145.8
[M]-	176.14180	145.8

Literature stripe

literature stripe

Patent stripe

patents stripe