CID 18594

2-hexylphenol

Structural Information

Molecular Formula

C₁₂H₁₈O

SMILES

CCCCCCC1=CC=CC=C1O

InChI

InChI=1S/C12H18O/c1-2-3-4-5-8-11-9-6-7-10-12(11)13/h6-7,9-10,13H,2-5,8H2,1H3

InChIKey

ABMULKFGWTYIIK-UHFFFAOYSA-N

Compound name

2-hexylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 6838
Patents: 178.13577 Da
Monoisotopic Mass: 4.6
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]+	179.143046	141.0
[M+Na]+	201.124988	147.7
[M-H]-	177.128494	143.0
[M+NH4]+	196.169593	160.8
[M+K]+	217.098928	144.7
[M+H-H2O]+	161.133030	135.4
[M+HCOO]-	223.133971	163.4
[M+CH3COO]-	237.149621	180.9
[M+Na-2H]-	199.110436	146.5
[M]+	178.13522142	142.0
[M]-	178.13631858	142.0

Literature stripe

literature stripe

Patent stripe

patents stripe