CID 542271

1-methoxy-3-hydroxymethylheptane

Structural Information

Molecular Formula

C₉H₂₀O₂

SMILES

CCCCC(CCOC)CO

InChI

InChI=1S/C9H20O2/c1-3-4-5-9(8-10)6-7-11-2/h9-10H,3-8H2,1-2H3

InChIKey

FQWOXVAQRPFCTE-UHFFFAOYSA-N

Compound name

2-(2-methoxyethyl)hexan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 160.14633 Da
Monoisotopic Mass: 2.0
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]+	161.153606	140.0
[M+Na]+	183.135548	145.4
[M-H]-	159.139054	138.4
[M+NH4]+	178.180153	160.4
[M+K]+	199.109488	144.8
[M+H-H2O]+	143.143590	135.2
[M+HCOO]-	205.144531	160.8
[M+CH3COO]-	219.160181	178.4
[M+Na-2H]-	181.120996	143.7
[M]+	160.14578142	142.8
[M]-	160.14687858	142.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.