CID 36394

2-acetyl-2-methyl-1,3-dithiolane

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

0
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

literature stripe

Patent stripe

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