CID 3085491

Isopropenyl-alpha,alpha-dimethylbenzyl alcohol

Structural Information

Molecular Formula

C₁₂H₁₆O

SMILES

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

InChI

InChI=1S/C12H16O/c1-9(2)10-5-7-11(8-6-10)12(3,4)13/h5-8,13H,1H2,2-4H3

InChIKey

HNXMMXJWUHYOMU-UHFFFAOYSA-N

Compound name

2-(4-prop-1-en-2-ylphenyl)propan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 88
Patents: 176.12012 Da
Monoisotopic Mass: 3.0
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]+	177.127396	139.0
[M+Na]+	199.109338	146.2
[M-H]-	175.112844	141.5
[M+NH4]+	194.153943	158.9
[M+K]+	215.083278	143.5
[M+H-H2O]+	159.117380	134.3
[M+HCOO]-	221.118321	159.0
[M+CH3COO]-	235.133971	181.2
[M+Na-2H]-	197.094786	144.0
[M]+	176.11957142	138.2
[M]-	176.12066858	138.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe