CID 11030646

4-(1-methylhexyl)phenol

Structural Information

Molecular Formula

C₁₃H₂₀O

SMILES

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

InChI

InChI=1S/C13H20O/c1-3-4-5-6-11(2)12-7-9-13(14)10-8-12/h7-11,14H,3-6H2,1-2H3

InChIKey

OXAMRILEWOFNPN-UHFFFAOYSA-N

Compound name

4-heptan-2-ylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 192.15141 Da
Monoisotopic Mass: 4.7
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	146.1
[M+Na]+	215.14063	152.0
[M-H]-	191.14413	148.0
[M+NH4]+	210.18523	165.2
[M+K]+	231.11457	149.3
[M+H-H2O]+	175.14867	140.3
[M+HCOO]-	237.14961	167.1
[M+CH3COO]-	251.16526	184.8
[M+Na-2H]-	213.12608	149.7
[M]+	192.15086	146.7
[M]-	192.15196	146.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe