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
5
Annotation Hits

1
References

91
Patents

166.04861 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.055886 132.2
[M+Na]+ 189.037828 139.2
[M-H]- 165.041334 132.4
[M+NH4]+ 184.082433 153.4
[M+K]+ 205.011768 136.6
[M+H-H2O]+ 149.045870 127.1
[M+HCOO]- 211.046811 143.8
[M+CH3COO]- 225.062461 178.2
[M+Na-2H]- 187.023276 132.0
[M]+ 166.04806142 136.2
[M]- 166.04915858 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

literature stripe

Patent stripe

patents stripe