CID 45097120

Resorcinol compound 24

Structural Information

Molecular Formula

C₁₃H₂₀O₂

SMILES

CCCCCCC1=C(C=C(C=C1C)O)O

InChI

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

InChIKey

VCKRCCNBIYKEFP-UHFFFAOYSA-N

Compound name

4-hexyl-5-methylbenzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 208.14633 Da
Monoisotopic Mass: 4.5
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	148.4
[M+Na]+	231.13555	156.1
[M-H]-	207.13905	149.6
[M+NH4]+	226.18015	166.9
[M+K]+	247.10949	152.5
[M+H-H2O]+	191.14359	143.1
[M+HCOO]-	253.14453	169.1
[M+CH3COO]-	267.16018	185.7
[M+Na-2H]-	229.12100	151.5
[M]+	208.14578	150.1
[M]-	208.14688	150.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe