CID 529381

1-propenyl methanethiosulfonate

Structural Information

Molecular Formula
C4H8O2S2
SMILES
CC=CSS(=O)(=O)C
InChI
InChI=1S/C4H8O2S2/c1-3-4-7-8(2,5)6/h3-4H,1-2H3
InChIKey
PGMBAYKBYBXNNR-UHFFFAOYSA-N
Compound name
1-methylsulfonylsulfanylprop-1-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

151.99657 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.003846 127.8
[M+Na]+ 174.985788 136.6
[M-H]- 150.989294 128.4
[M+NH4]+ 170.030393 149.5
[M+K]+ 190.959728 133.5
[M+H-H2O]+ 134.993830 123.3
[M+HCOO]- 196.994771 140.2
[M+CH3COO]- 211.010421 171.1
[M+Na-2H]- 172.971236 130.1
[M]+ 151.99602142 131.0
[M]- 151.99711858 131.0
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.