CID 6429018

Allyl 1-(methylthio)ethyl disulphide

Structural Information

Molecular Formula
C6H12S3
SMILES
CC(SC)SSCC=C
InChI
InChI=1S/C6H12S3/c1-4-5-8-9-6(2)7-3/h4,6H,1,5H2,2-3H3
InChIKey
JLUAARRGSDKZGD-UHFFFAOYSA-N
Compound name
3-(1-methylsulfanylethyldisulfanyl)prop-1-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

180.01012 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.01740 133.2
[M+Na]+ 202.99934 139.9
[M-H]- 179.00284 132.6
[M+NH4]+ 198.04394 153.2
[M+K]+ 218.97328 134.8
[M+H-H2O]+ 163.00738 127.7
[M+HCOO]- 225.00832 138.1
[M+CH3COO]- 239.02397 182.2
[M+Na-2H]- 200.98479 131.3
[M]+ 180.00957 134.8
[M]- 180.01067 134.8
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.