CID 11105524

17749-24-5

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

7
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

literature stripe

Patent stripe

patents stripe