CID 58749686

4-(1-ethyl-2,2-dimethylpropyl)phenol

Structural Information

Molecular Formula

C₁₃H₂₀O

SMILES

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

InChI

InChI=1S/C13H20O/c1-5-12(13(2,3)4)10-6-8-11(14)9-7-10/h6-9,12,14H,5H2,1-4H3

InChIKey

LXHVMKFVGDOPQL-UHFFFAOYSA-N

Compound name

4-(2,2-dimethylpentan-3-yl)phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 201
Patents: 192.15141 Da
Monoisotopic Mass: 4.3
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]+	193.15869	145.4
[M+Na]+	215.14063	152.0
[M-H]-	191.14413	147.8
[M+NH4]+	210.18523	164.9
[M+K]+	231.11457	149.7
[M+H-H2O]+	175.14867	140.5
[M+HCOO]-	237.14961	164.9
[M+CH3COO]-	251.16526	184.5
[M+Na-2H]-	213.12608	149.9
[M]+	192.15086	145.6
[M]-	192.15196	145.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe