CID 116067

Phosphorothioic acid, s-(2-((2-methylaminoethyl)amino)ethyl) ester, hydrate (2:2:5)

Structural Information

Molecular Formula
C5H15N2O3PS
SMILES
CNCCNCCSP(=O)(O)O
InChI
InChI=1S/C5H15N2O3PS/c1-6-2-3-7-4-5-12-11(8,9)10/h6-7H,2-5H2,1H3,(H2,8,9,10)
InChIKey
LAOHECVYNYZKHQ-UHFFFAOYSA-N
Compound name
2-[2-(methylamino)ethylamino]ethylsulfanylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.05411 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.061386 144.9
[M+Na]+ 237.043328 149.4
[M-H]- 213.046834 140.8
[M+NH4]+ 232.087933 162.2
[M+K]+ 253.017268 147.0
[M+H-H2O]+ 197.051370 136.8
[M+HCOO]- 259.052311 167.0
[M+CH3COO]- 273.067961 185.2
[M+Na-2H]- 235.028776 146.2
[M]+ 214.05356142 146.4
[M]- 214.05465858 146.4
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.