CID 16143

4-heptylphenol

Structural Information

Molecular Formula

C₁₃H₂₀O

SMILES

CCCCCCCC1=CC=C(C=C1)O

InChI

InChI=1S/C13H20O/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11,14H,2-7H2,1H3

InChIKey

KNDDEFBFJLKPFE-UHFFFAOYSA-N

Compound name

4-heptylphenol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 21
References: 6227
Patents: 192.15141 Da
Monoisotopic Mass: 4.8
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]+	193.158686	145.7
[M+Na]+	215.140628	151.9
[M-H]-	191.144134	147.5
[M+NH4]+	210.185233	164.9
[M+K]+	231.114568	148.6
[M+H-H2O]+	175.148670	139.8
[M+HCOO]-	237.149611	167.7
[M+CH3COO]-	251.165261	184.0
[M+Na-2H]-	213.126076	150.6
[M]+	192.15086142	147.0
[M]-	192.15195858	147.0

Literature stripe

literature stripe

Patent stripe

patents stripe