CID 3610

Hexylresorcinol

Structural Information

Molecular Formula

C₁₂H₁₈O₂

SMILES

CCCCCCC1=C(C=C(C=C1)O)O

InChI

InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3

InChIKey

WFJIVOKAWHGMBH-UHFFFAOYSA-N

Compound name

4-hexylbenzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 276
References: 17700
Patents: 194.13068 Da
Monoisotopic Mass: 3.5
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]+	195.13796	144.4
[M+Na]+	217.11990	151.5
[M-H]-	193.12340	145.4
[M+NH4]+	212.16450	163.1
[M+K]+	233.09384	148.2
[M+H-H2O]+	177.12794	139.0
[M+HCOO]-	239.12888	165.4
[M+CH3COO]-	253.14453	181.5
[M+Na-2H]-	215.10535	148.6
[M]+	194.13013	145.3
[M]-	194.13123	145.3

Literature stripe

literature stripe

Patent stripe

patents stripe