CID 218079

Phenol, 2-methyl-6-(1-methylhexyl)-

Structural Information

Molecular Formula

C₁₄H₂₂O

SMILES

CCCCCC(C)C1=CC=CC(=C1O)C

InChI

InChI=1S/C14H22O/c1-4-5-6-8-11(2)13-10-7-9-12(3)14(13)15/h7,9-11,15H,4-6,8H2,1-3H3

InChIKey

LEAWUSWKTYDFNS-UHFFFAOYSA-N

Compound name

2-heptan-2-yl-6-methylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 206.16707 Da
Monoisotopic Mass: 5.2
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]+	207.174346	149.9
[M+Na]+	229.156288	156.4
[M-H]-	205.159794	152.0
[M+NH4]+	224.200893	168.9
[M+K]+	245.130228	153.4
[M+H-H2O]+	189.164330	144.2
[M+HCOO]-	251.165271	170.6
[M+CH3COO]-	265.180921	189.0
[M+Na-2H]-	227.141736	152.3
[M]+	206.16652142	151.4
[M]-	206.16761858	151.4

Literature stripe

literature stripe

Patent stripe

patents stripe