CID 9881148

(z)-ajoene

Structural Information

Molecular Formula
C9H14OS3
SMILES
C=CCSS/C=C\CS(=O)CC=C
InChI
InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5-
InChIKey
IXELFRRANAOWSF-ALCCZGGFSA-N
Compound name
(Z)-1-(prop-2-enyldisulfanyl)-3-prop-2-enylsulfinylprop-1-ene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

134
References

1329
Patents

234.02068 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.02796 148.4
[M+Na]+ 257.00990 154.5
[M-H]- 233.01340 147.2
[M+NH4]+ 252.05450 166.0
[M+K]+ 272.98384 147.1
[M+H-H2O]+ 217.01794 142.3
[M+HCOO]- 279.01888 153.2
[M+CH3COO]- 293.03453 189.3
[M+Na-2H]- 254.99535 145.3
[M]+ 234.02013 150.2
[M]- 234.02123 150.2
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