CID 86680

18228-44-9

Structural Information

Molecular Formula

C₁₁H₁₆O

SMILES

CC1=CC=C(C=C1)C(C(C)C)O

InChI

InChI=1S/C11H16O/c1-8(2)11(12)10-6-4-9(3)5-7-10/h4-8,11-12H,1-3H3

InChIKey

PKSSQQPDFFZHEU-UHFFFAOYSA-N

Compound name

2-methyl-1-(4-methylphenyl)propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 100
Patents: 164.12012 Da
Monoisotopic Mass: 2.8
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]+	165.127396	136.7
[M+Na]+	187.109338	143.3
[M-H]-	163.112844	139.1
[M+NH4]+	182.153943	156.9
[M+K]+	203.083278	141.5
[M+H-H2O]+	147.117380	131.5
[M+HCOO]-	209.118321	157.4
[M+CH3COO]-	223.133971	179.6
[M+Na-2H]-	185.094786	140.2
[M]+	164.11957142	136.0
[M]-	164.12066858	136.0

Literature stripe

literature stripe

Patent stripe

patents stripe