CID 11105524

Methyl 3-oxobutanedithioate

Structural Information

Molecular Formula
C5H8OS2
SMILES
CC(=O)CC(=S)SC
InChI
InChI=1S/C5H8OS2/c1-4(6)3-5(7)8-2/h3H2,1-2H3
InChIKey
HDDBIBXOQWQPNJ-UHFFFAOYSA-N
Compound name
methyl 3-oxobutanedithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

148.00166 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.00894 127.0
[M+Na]+ 170.99088 134.4
[M-H]- 146.99438 127.5
[M+NH4]+ 166.03548 148.7
[M+K]+ 186.96482 132.0
[M+H-H2O]+ 130.99892 122.2
[M+HCOO]- 192.99986 138.0
[M+CH3COO]- 207.01551 174.3
[M+Na-2H]- 168.97633 126.2
[M]+ 148.00111 129.3
[M]- 148.00221 129.3
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.