CID 61134

Benzyl butyl ether

Structural Information

Molecular Formula

C₁₁H₁₆O

SMILES

CCCCOCC1=CC=CC=C1

InChI

InChI=1S/C11H16O/c1-2-3-9-12-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3

InChIKey

MAYUYFCAPVDYBQ-UHFFFAOYSA-N

Compound name

butoxymethylbenzene

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 1533
Patents: 164.12012 Da
Monoisotopic Mass: 2.8
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]+	165.127396	136.3
[M+Na]+	187.109338	142.9
[M-H]-	163.112844	139.5
[M+NH4]+	182.153943	157.1
[M+K]+	203.083278	141.1
[M+H-H2O]+	147.117380	130.4
[M+HCOO]-	209.118321	160.5
[M+CH3COO]-	223.133971	179.5
[M+Na-2H]-	185.094786	143.6
[M]+	164.11957142	138.4
[M]-	164.12066858	138.4

Literature stripe

literature stripe

Patent stripe

patents stripe