CID 216681

4-methyl-1,2-dithiolan-3-one

Structural Information

Molecular Formula
C4H6OS2
SMILES
CC1CSSC1=O
InChI
InChI=1S/C4H6OS2/c1-3-2-6-7-4(3)5/h3H,2H2,1H3
InChIKey
KRWQEDVKDCTFDU-UHFFFAOYSA-N
Compound name
4-methyldithiolan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

133.98601 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.99329 123.3
[M+Na]+ 156.97523 132.5
[M-H]- 132.97873 127.4
[M+NH4]+ 152.01983 147.8
[M+K]+ 172.94917 130.4
[M+H-H2O]+ 116.98327 119.2
[M+HCOO]- 178.98421 136.6
[M+CH3COO]- 192.99986 168.5
[M+Na-2H]- 154.96068 123.2
[M]+ 133.98546 123.8
[M]- 133.98656 123.8
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.