CID 36394

33266-07-8

Structural Information

Molecular Formula
C6H10OS2
SMILES
CC(=O)C1(SCCS1)C
InChI
InChI=1S/C6H10OS2/c1-5(7)6(2)8-3-4-9-6/h3-4H2,1-2H3
InChIKey
CZFIROOFEBLGGD-UHFFFAOYSA-N
Compound name
1-(2-methyl-1,3-dithiolan-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

162.0173 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.02458 131.9
[M+Na]+ 185.00652 139.6
[M-H]- 161.01002 135.3
[M+NH4]+ 180.05112 156.8
[M+K]+ 200.98046 137.8
[M+H-H2O]+ 145.01456 128.2
[M+HCOO]- 207.01550 143.4
[M+CH3COO]- 221.03115 173.7
[M+Na-2H]- 182.99197 132.1
[M]+ 162.01675 132.5
[M]- 162.01785 132.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.