CID 74761

1-propanesulfinothioic acid, s-propyl ester

Structural Information

Molecular Formula
C6H14OS2
SMILES
CCCSS(=O)CCC
InChI
InChI=1S/C6H14OS2/c1-3-5-8-9(7)6-4-2/h3-6H2,1-2H3
InChIKey
XPRZAEWSYWTDSQ-UHFFFAOYSA-N
Compound name
1-propylsulfinylsulfanylpropane
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

90
Patents

166.04861 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.05589 132.2
[M+Na]+ 189.03783 139.2
[M-H]- 165.04133 132.4
[M+NH4]+ 184.08243 153.4
[M+K]+ 205.01177 136.6
[M+H-H2O]+ 149.04587 127.1
[M+HCOO]- 211.04681 143.8
[M+CH3COO]- 225.06246 178.2
[M+Na-2H]- 187.02328 132.0
[M]+ 166.04806 136.2
[M]- 166.04916 136.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.