CID 65036

Allicin

Structural Information

Molecular Formula
C6H10OS2
SMILES
C=CCSS(=O)CC=C
InChI
InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2
InChIKey
JDLKFOPOAOFWQN-UHFFFAOYSA-N
Compound name
3-prop-2-enylsulfinylsulfanylprop-1-ene
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

690
References

20948
Patents

162.0173 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.02458 130.5
[M+Na]+ 185.00652 138.0
[M-H]- 161.01002 130.8
[M+NH4]+ 180.05112 151.7
[M+K]+ 200.98046 134.2
[M+H-H2O]+ 145.01456 125.5
[M+HCOO]- 207.01550 142.4
[M+CH3COO]- 221.03115 176.3
[M+Na-2H]- 182.99197 130.2
[M]+ 162.01675 133.1
[M]- 162.01785 133.1
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