CID 91704044

1-methylpropyl 1-propenyl disulfide

Structural Information

Molecular Formula
C7H14S2
SMILES
CCC(C)SS/C=C/C
InChI
InChI=1S/C7H14S2/c1-4-6-8-9-7(3)5-2/h4,6-7H,5H2,1-3H3/b6-4+
InChIKey
IOVUOUZQSDBAQN-GQCTYLIASA-N
Compound name
2-[[(E)-prop-1-enyl]disulfanyl]butane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

162.0537 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.06098 132.3
[M+Na]+ 185.04292 139.1
[M-H]- 161.04642 132.5
[M+NH4]+ 180.08752 153.8
[M+K]+ 201.01686 136.0
[M+H-H2O]+ 145.05096 127.2
[M+HCOO]- 207.05190 143.3
[M+CH3COO]- 221.06755 178.5
[M+Na-2H]- 183.02837 131.5
[M]+ 162.05315 135.2
[M]- 162.05425 135.2
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