CID 90949

S-2-((3-aminopropyl)amino)propyl hydrogen thiosulfate hydrochloride

Structural Information

Molecular Formula
C6H16N2O3S2
SMILES
CC(CSS(=O)(=O)O)NCCCN
InChI
InChI=1S/C6H16N2O3S2/c1-6(8-4-2-3-7)5-12-13(9,10)11/h6,8H,2-5,7H2,1H3,(H,9,10,11)
InChIKey
YYRMCWSCVSQOOM-UHFFFAOYSA-N
Compound name
2-(3-aminopropylamino)-1-sulfosulfanylpropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.06024 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.06752 147.4
[M+Na]+ 251.04946 151.8
[M-H]- 227.05296 144.6
[M+NH4]+ 246.09406 163.7
[M+K]+ 267.02340 147.7
[M+H-H2O]+ 211.05750 141.0
[M+HCOO]- 273.05844 157.5
[M+CH3COO]- 287.07409 187.9
[M+Na-2H]- 249.03491 147.9
[M]+ 228.05969 148.0
[M]- 228.06079 148.0
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.