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

literature stripe

Patent stripe

patents stripe