CID 214010

3,4-dimethoxy-tetrahydro-thiophene 1,1-dioxide

Structural Information

Molecular Formula

C₆H₁₂O₄S

SMILES

COC1CS(=O)(=O)CC1OC

InChI

InChI=1S/C6H12O4S/c1-9-5-3-11(7,8)4-6(5)10-2/h5-6H,3-4H2,1-2H3

InChIKey

OSDHRUQHPRZLJH-UHFFFAOYSA-N

Compound name

3,4-dimethoxythiolane 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 13
Patents: 180.04562 Da
Monoisotopic Mass: -0.8
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]+	181.052896	132.3
[M+Na]+	203.034838	141.8
[M-H]-	179.038344	136.6
[M+NH4]+	198.079443	156.9
[M+K]+	219.008778	141.4
[M+H-H2O]+	163.042880	128.8
[M+HCOO]-	225.043821	151.5
[M+CH3COO]-	239.059471	175.3
[M+Na-2H]-	201.020286	135.1
[M]+	180.04507142	136.9
[M]-	180.04616858	136.9

Literature stripe

literature stripe

Patent stripe

patents stripe