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
4
Annotation Hits

0
References

58
Patents

136.00166 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.00894 123.3
[M+Na]+ 158.99088 131.1
[M-H]- 134.99438 123.9
[M+NH4]+ 154.03548 145.6
[M+K]+ 174.96482 129.0
[M+H-H2O]+ 118.99892 118.5
[M+HCOO]- 180.99986 135.5
[M+CH3COO]- 195.01551 172.2
[M+Na-2H]- 156.97633 123.9
[M]+ 136.00111 126.5
[M]- 136.00221 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