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: 285
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]+	209.153606	149.0
[M+Na]+	231.135548	155.7
[M-H]-	207.139054	149.8
[M+NH4]+	226.180153	167.1
[M+K]+	247.109488	152.1
[M+H-H2O]+	191.143590	143.4
[M+HCOO]-	253.144531	169.7
[M+CH3COO]-	267.160181	184.5
[M+Na-2H]-	229.120996	152.7
[M]+	208.14578142	150.3
[M]-	208.14687858	150.3

Literature stripe

literature stripe

Patent stripe

patents stripe