CID 23889

2-(heptyloxy)ethanol

Structural Information

Molecular Formula

C₉H₂₀O₂

SMILES

CCCCCCCOCCO

InChI

InChI=1S/C9H20O2/c1-2-3-4-5-6-8-11-9-7-10/h10H,2-9H2,1H3

InChIKey

QJTOHHRPYAVWOO-UHFFFAOYSA-N

Compound name

2-heptoxyethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 673
Patents: 160.14633 Da
Monoisotopic Mass: 2.4
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	139.3
[M+Na]+	183.135548	144.9
[M-H]-	159.139054	137.6
[M+NH4]+	178.180153	159.7
[M+K]+	199.109488	143.9
[M+H-H2O]+	143.143590	134.4
[M+HCOO]-	205.144531	161.1
[M+CH3COO]-	219.160181	177.6
[M+Na-2H]-	181.120996	144.3
[M]+	160.14578142	142.8
[M]-	160.14687858	142.8

Literature stripe

literature stripe

Patent stripe

patents stripe