CID 79240

(2-butoxyethyl)benzene

Structural Information

Molecular Formula

C₁₂H₁₈O

SMILES

CCCCOCCC1=CC=CC=C1

InChI

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

InChIKey

KLJOZKBZXLRMLU-UHFFFAOYSA-N

Compound name

2-butoxyethylbenzene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 386
Patents: 178.13577 Da
Monoisotopic Mass: 3.3
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]+	179.143046	141.0
[M+Na]+	201.124988	147.1
[M-H]-	177.128494	144.0
[M+NH4]+	196.169593	161.2
[M+K]+	217.098928	145.1
[M+H-H2O]+	161.133030	134.8
[M+HCOO]-	223.133971	164.9
[M+CH3COO]-	237.149621	182.6
[M+Na-2H]-	199.110436	147.7
[M]+	178.13522142	143.5
[M]-	178.13631858	143.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe