CID 423891

Dibutyl sulfosuccinate

Structural Information

Molecular Formula

C₁₂H₂₂O₇S

SMILES

CCCCOC(=O)CC(C(=O)OCCCC)S(=O)(=O)O

InChI

InChI=1S/C12H22O7S/c1-3-5-7-18-11(13)9-10(20(15,16)17)12(14)19-8-6-4-2/h10H,3-9H2,1-2H3,(H,15,16,17)

InChIKey

YPDHMBTYUUZFOA-UHFFFAOYSA-N

Compound name

1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 301
Patents: 310.1086 Da
Monoisotopic Mass: 1.4
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]+	311.115876	169.3
[M+Na]+	333.097818	173.3
[M-H]-	309.101324	167.2
[M+NH4]+	328.142423	183.2
[M+K]+	349.071758	172.4
[M+H-H2O]+	293.105860	163.4
[M+HCOO]-	355.106801	182.0
[M+CH3COO]-	369.122451	198.6
[M+Na-2H]-	331.083266	168.0
[M]+	310.10805142	177.7
[M]-	310.10914858	177.7

Literature stripe

literature stripe

Patent stripe

patents stripe