CID 88159528

(-)-1-(methylthio)propyl 1-propenyl disulfide

Structural Information

Molecular Formula
C7H14S3
SMILES
CCC(SC)SS/C=C/C
InChI
InChI=1S/C7H14S3/c1-4-6-9-10-7(5-2)8-3/h4,6-7H,5H2,1-3H3/b6-4+
InChIKey
IBBCARUEUHCYHK-GQCTYLIASA-N
Compound name
1-methylsulfanyl-1-[[(E)-prop-1-enyl]disulfanyl]propane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

194.02576 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.03304 137.3
[M+Na]+ 217.01498 143.7
[M-H]- 193.01848 136.6
[M+NH4]+ 212.05958 156.9
[M+K]+ 232.98892 138.4
[M+H-H2O]+ 177.02302 131.7
[M+HCOO]- 239.02396 142.0
[M+CH3COO]- 253.03961 184.4
[M+Na-2H]- 215.00043 135.0
[M]+ 194.02521 139.2
[M]- 194.02631 139.2
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