CID 25641

4-heptyloxyphenol

Structural Information

Molecular Formula

C₁₃H₂₀O₂

SMILES

CCCCCCCOC1=CC=C(C=C1)O

InChI

InChI=1S/C13H20O2/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h7-10,14H,2-6,11H2,1H3

InChIKey

HZBABTUFXQLADL-UHFFFAOYSA-N

Compound name

4-heptoxyphenol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 10
References: 707
Patents: 208.14633 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]+	209.153606	149.0
[M+Na]+	231.135548	155.1
[M-H]-	207.139054	150.7
[M+NH4]+	226.180153	167.5
[M+K]+	247.109488	152.4
[M+H-H2O]+	191.143590	142.8
[M+HCOO]-	253.144531	171.2
[M+CH3COO]-	267.160181	185.9
[M+Na-2H]-	229.120996	153.8
[M]+	208.14578142	151.7
[M]-	208.14687858	151.7

Literature stripe

literature stripe

Patent stripe

patents stripe