CID 22952976

1-methyldithio-2-propanone

Structural Information

Molecular Formula
C4H8OS2
SMILES
CC(=O)CSSC
InChI
InChI=1S/C4H8OS2/c1-4(5)3-7-6-2/h3H2,1-2H3
InChIKey
YEJCGTMYOCNYLT-UHFFFAOYSA-N
Compound name
1-(methyldisulfanyl)propan-2-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

45
Patents

136.00166 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.008936 123.3
[M+Na]+ 158.990878 131.1
[M-H]- 134.994384 123.9
[M+NH4]+ 154.035483 145.6
[M+K]+ 174.964818 129.0
[M+H-H2O]+ 118.998920 118.5
[M+HCOO]- 180.999861 135.5
[M+CH3COO]- 195.015511 172.2
[M+Na-2H]- 156.976326 123.9
[M]+ 136.00111142 126.5
[M]- 136.00220858 126.5
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

patents stripe