CID 543891

Cis-2,4-dimethylthiane, s,s-dioxide

Structural Information

Molecular Formula

C₇H₁₄O₂S

SMILES

CC1CCS(=O)(=O)C(C1)C

InChI

InChI=1S/C7H14O2S/c1-6-3-4-10(8,9)7(2)5-6/h6-7H,3-5H2,1-2H3

InChIKey

HXBNMSBUTCUQCZ-UHFFFAOYSA-N

Compound name

2,4-dimethylthiane 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 162.07146 Da
Monoisotopic Mass: 1.3
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]+	163.078736	129.1
[M+Na]+	185.060678	137.3
[M-H]-	161.064184	133.0
[M+NH4]+	180.105283	152.7
[M+K]+	201.034618	135.9
[M+H-H2O]+	145.068720	125.2
[M+HCOO]-	207.069661	145.3
[M+CH3COO]-	221.085311	174.5
[M+Na-2H]-	183.046126	132.3
[M]+	162.07091142	128.8
[M]-	162.07200858	128.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe