CID 68287

4-pentylresorcinol

Structural Information

Molecular Formula

C₁₁H₁₆O₂

SMILES

CCCCCC1=C(C=C(C=C1)O)O

InChI

InChI=1S/C11H16O2/c1-2-3-4-5-9-6-7-10(12)8-11(9)13/h6-8,12-13H,2-5H2,1H3

InChIKey

PJHYOCWMKYASAB-UHFFFAOYSA-N

Compound name

4-pentylbenzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 436
Patents: 180.11504 Da
Monoisotopic Mass: 2.9
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]+	181.12232	139.8
[M+Na]+	203.10426	147.3
[M-H]-	179.10776	140.9
[M+NH4]+	198.14886	159.0
[M+K]+	219.07820	144.2
[M+H-H2O]+	163.11230	134.6
[M+HCOO]-	225.11324	161.2
[M+CH3COO]-	239.12889	178.4
[M+Na-2H]-	201.08971	144.6
[M]+	180.11449	140.3
[M]-	180.11559	140.3

Literature stripe

literature stripe

Patent stripe

patents stripe