CID 16591

Allyl propyl disulfide

Structural Information

Molecular Formula
C6H12S2
SMILES
CCCSSCC=C
InChI
InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3H,1,4-6H2,2H3
InChIKey
FCSSPCOFDUKHPV-UHFFFAOYSA-N
Compound name
1-(prop-2-enyldisulfanyl)propane
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

7
References

1863
Patents

148.03804 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.04532 127.4
[M+Na]+ 171.02726 134.9
[M-H]- 147.03076 127.7
[M+NH4]+ 166.07186 149.4
[M+K]+ 187.00120 131.5
[M+H-H2O]+ 131.03530 122.5
[M+HCOO]- 193.03624 139.8
[M+CH3COO]- 207.05189 175.5
[M+Na-2H]- 169.01271 128.1
[M]+ 148.03749 130.6
[M]- 148.03859 130.6
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