CID 75197

Tetronal

Structural Information

Molecular Formula

C₉H₂₀O₄S₂

SMILES

CCC(CC)(S(=O)(=O)CC)S(=O)(=O)CC

InChI

InChI=1S/C9H20O4S2/c1-5-9(6-2,14(10,11)7-3)15(12,13)8-4/h5-8H2,1-4H3

InChIKey

VTZYVPLHCQBWSP-UHFFFAOYSA-N

Compound name

3,3-bis(ethylsulfonyl)pentane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 149
Patents: 256.0803 Da
Monoisotopic Mass: 1.5
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]+	257.08758	157.1
[M+Na]+	279.06952	164.0
[M-H]-	255.07302	156.9
[M+NH4]+	274.11412	174.4
[M+K]+	295.04346	160.7
[M+H-H2O]+	239.07756	152.2
[M+HCOO]-	301.07850	165.8
[M+CH3COO]-	315.09415	190.5
[M+Na-2H]-	277.05497	159.9
[M]+	256.07975	163.2
[M]-	256.08085	163.2

Literature stripe

literature stripe

Patent stripe

patents stripe