CID 3057224

Phenol, dihexyl-

Structural Information

Molecular Formula

C₁₈H₃₀O

SMILES

CCCCCCC1=C(C(=CC=C1)O)CCCCCC

InChI

InChI=1S/C18H30O/c1-3-5-7-9-12-16-13-11-15-18(19)17(16)14-10-8-6-4-2/h11,13,15,19H,3-10,12,14H2,1-2H3

InChIKey

ARHAISXOLPRHQN-UHFFFAOYSA-N

Compound name

2,3-dihexylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 329
Patents: 262.22968 Da
Monoisotopic Mass: 7.5
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]+	263.236956	168.1
[M+Na]+	285.218898	173.1
[M-H]-	261.222404	169.3
[M+NH4]+	280.263503	184.8
[M+K]+	301.192838	168.6
[M+H-H2O]+	245.226940	161.4
[M+HCOO]-	307.227881	188.4
[M+CH3COO]-	321.243531	200.2
[M+Na-2H]-	283.204346	169.6
[M]+	262.22913142	171.6
[M]-	262.23022858	171.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe