CID 114110

Phosphorothioic acid, s-(2-((2-aminoethyl)amino)ethyl) ester, hydrate

Structural Information

Molecular Formula
C4H13N2O3PS
SMILES
C(CNCCSP(=O)(O)O)N
InChI
InChI=1S/C4H13N2O3PS/c5-1-2-6-3-4-11-10(7,8)9/h6H,1-5H2,(H2,7,8,9)
InChIKey
CSPXJEGFRYZOHI-UHFFFAOYSA-N
Compound name
2-(2-aminoethylamino)ethylsulfanylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.03845 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.04573 140.6
[M+Na]+ 223.02767 145.5
[M-H]- 199.03117 136.2
[M+NH4]+ 218.07227 158.2
[M+K]+ 239.00161 143.1
[M+H-H2O]+ 183.03571 132.7
[M+HCOO]- 245.03665 162.5
[M+CH3COO]- 259.05230 181.6
[M+Na-2H]- 221.01312 141.4
[M]+ 200.03790 140.7
[M]- 200.03900 140.7
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

No patent data available for this compound.