CID 87875

4-heptylresorcinol

Structural Information

Molecular Formula

C₁₃H₂₀O₂

SMILES

CCCCCCCC1=C(C=C(C=C1)O)O

InChI

InChI=1S/C13H20O2/c1-2-3-4-5-6-7-11-8-9-12(14)10-13(11)15/h8-10,14-15H,2-7H2,1H3

InChIKey

PFPZRMUCMKVUEX-UHFFFAOYSA-N

Compound name

4-heptylbenzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 253
Patents: 208.14633 Da
Monoisotopic Mass: 4.0
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]+	209.15361	148.8
[M+Na]+	231.13555	160.8
[M+NH4]+	226.18015	156.6
[M+K]+	247.10949	153.7
[M-H]-	207.13905	150.2
[M+Na-2H]-	229.12100	154.0
[M]+	208.14578	150.8
[M]-	208.14688	150.8

Literature stripe

literature stripe

Patent stripe

patents stripe