CID 91978

Isopentyl phenethyl ether

Structural Information

Molecular Formula

C₁₃H₂₀O

SMILES

CC(C)CCOCCC1=CC=CC=C1

InChI

InChI=1S/C13H20O/c1-12(2)8-10-14-11-9-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3

InChIKey

BHQBQWOZHYUVTL-UHFFFAOYSA-N

Compound name

2-(3-methylbutoxy)ethylbenzene

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 2270
Patents: 192.15141 Da
Monoisotopic Mass: 3.7
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	146.2
[M+Na]+	215.14063	151.7
[M-H]-	191.14413	149.1
[M+NH4]+	210.18523	165.8
[M+K]+	231.11457	149.8
[M+H-H2O]+	175.14867	139.9
[M+HCOO]-	237.14961	168.7
[M+CH3COO]-	251.16526	186.4
[M+Na-2H]-	213.12608	151.0
[M]+	192.15086	148.4
[M]-	192.15196	148.4

Literature stripe

literature stripe

Patent stripe

patents stripe