CID 12239

Dibutyl sulfate

Structural Information

Molecular Formula

C₈H₁₈O₄S

SMILES

CCCCOS(=O)(=O)OCCCC

InChI

InChI=1S/C8H18O4S/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3

InChIKey

LMEDOLJKVASKTP-UHFFFAOYSA-N

Compound name

dibutyl sulfate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 11435
Patents: 210.09258 Da
Monoisotopic Mass: 2.2
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]+	211.099856	145.6
[M+Na]+	233.081798	152.6
[M-H]-	209.085304	145.8
[M+NH4]+	228.126403	165.1
[M+K]+	249.055738	151.7
[M+H-H2O]+	193.089840	140.5
[M+HCOO]-	255.090781	163.2
[M+CH3COO]-	269.106431	183.6
[M+Na-2H]-	231.067246	149.1
[M]+	210.09203142	153.6
[M]-	210.09312858	153.6

Literature stripe

literature stripe

Patent stripe

patents stripe