CID 3587332

Benzyl hexyl ether

Structural Information

Molecular Formula

C₁₃H₂₀O

SMILES

CCCCCCOCC1=CC=CC=C1

InChI

InChI=1S/C13H20O/c1-2-3-4-8-11-14-12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3

InChIKey

CBXXPNJELNWJCH-UHFFFAOYSA-N

Compound name

hexoxymethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 564
Patents: 192.15141 Da
Monoisotopic Mass: 3.9
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	145.7
[M+Na]+	215.14063	151.4
[M-H]-	191.14413	148.5
[M+NH4]+	210.18523	165.3
[M+K]+	231.11457	149.1
[M+H-H2O]+	175.14867	139.3
[M+HCOO]-	237.14961	169.2
[M+CH3COO]-	251.16526	185.6
[M+Na-2H]-	213.12608	151.8
[M]+	192.15086	148.5
[M]-	192.15196	148.5

Literature stripe

literature stripe

Patent stripe

patents stripe