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

2
Annotation Hits: 2
References: 11479
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]+	211.09986	145.6
[M+Na]+	233.08180	152.6
[M-H]-	209.08530	145.8
[M+NH4]+	228.12640	165.1
[M+K]+	249.05574	151.7
[M+H-H2O]+	193.08984	140.5
[M+HCOO]-	255.09078	163.2
[M+CH3COO]-	269.10643	183.6
[M+Na-2H]-	231.06725	149.1
[M]+	210.09203	153.6
[M]-	210.09313	153.6

Literature stripe

literature stripe

Patent stripe

patents stripe