CID 57357963

1-propenylallyl disulfide

Structural Information

Molecular Formula
C12H18S2
SMILES
CC=CC(C=C)SSC(C=C)C=CC
InChI
InChI=1S/C12H18S2/c1-5-9-11(7-3)13-14-12(8-4)10-6-2/h5-12H,3-4H2,1-2H3
InChIKey
TVGODXIWIVIPIJ-UHFFFAOYSA-N
Compound name
3-(hexa-1,4-dien-3-yldisulfanyl)hexa-1,4-diene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.08499 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.09227 151.1
[M+Na]+ 249.07421 156.4
[M-H]- 225.07771 150.4
[M+NH4]+ 244.11881 169.8
[M+K]+ 265.04815 150.5
[M+H-H2O]+ 209.08225 145.4
[M+HCOO]- 271.08319 160.0
[M+CH3COO]- 285.09884 190.6
[M+Na-2H]- 247.05966 147.0
[M]+ 226.08444 153.0
[M]- 226.08554 153.0
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

No patent data available for this compound.