CID 80800

Benzyl pentyl ether

Structural Information

Molecular Formula

C₁₂H₁₈O

SMILES

CCCCCOCC1=CC=CC=C1

InChI

InChI=1S/C12H18O/c1-2-3-7-10-13-11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3

InChIKey

RSDLTJVQMXAXCA-UHFFFAOYSA-N

Compound name

pentoxymethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 945
Patents: 178.13577 Da
Monoisotopic Mass: 3.4
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]+	179.14305	141.0
[M+Na]+	201.12499	147.1
[M-H]-	177.12849	144.0
[M+NH4]+	196.16959	161.2
[M+K]+	217.09893	145.1
[M+H-H2O]+	161.13303	134.8
[M+HCOO]-	223.13397	164.9
[M+CH3COO]-	237.14962	182.6
[M+Na-2H]-	199.11044	147.7
[M]+	178.13522	143.5
[M]-	178.13632	143.5

Literature stripe

literature stripe

Patent stripe

patents stripe