CID 16590

Diallyl disulfide

Structural Information

Molecular Formula
C6H10S2
SMILES
C=CCSSCC=C
InChI
InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2
InChIKey
PFRGXCVKLLPLIP-UHFFFAOYSA-N
Compound name
3-(prop-2-enyldisulfanyl)prop-1-ene
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

657
References

12648
Patents

146.0224 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.029676 126.5
[M+Na]+ 169.011618 134.3
[M-H]- 145.015124 126.9
[M+NH4]+ 164.056223 148.6
[M+K]+ 184.985558 130.4
[M+H-H2O]+ 129.019660 121.7
[M+HCOO]- 191.020601 139.1
[M+CH3COO]- 205.036251 174.6
[M+Na-2H]- 166.997066 127.2
[M]+ 146.02185142 129.1
[M]- 146.02294858 129.1
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