CID 90950

S-2-((2-cyanoethyl)amino)propyl hydrogen thiosulfate

Structural Information

Molecular Formula
C6H12N2O3S2
SMILES
CC(CSS(=O)(=O)O)NCCC#N
InChI
InChI=1S/C6H12N2O3S2/c1-6(8-4-2-3-7)5-12-13(9,10)11/h6,8H,2,4-5H2,1H3,(H,9,10,11)
InChIKey
WRNWIYJRUVWHFF-UHFFFAOYSA-N
Compound name
2-(2-cyanoethylamino)-1-sulfosulfanylpropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.02893 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.03621 154.2
[M+Na]+ 247.01815 161.6
[M-H]- 223.02165 154.2
[M+NH4]+ 242.06275 170.1
[M+K]+ 262.99209 160.1
[M+H-H2O]+ 207.02619 142.4
[M+HCOO]- 269.02713 161.8
[M+CH3COO]- 283.04278 196.6
[M+Na-2H]- 245.00360 155.1
[M]+ 224.02838 151.9
[M]- 224.02948 151.9
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.