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]+ 215.06139 144.9
[M+Na]+ 237.04333 149.4
[M-H]- 213.04683 140.8
[M+NH4]+ 232.08793 162.2
[M+K]+ 253.01727 147.0
[M+H-H2O]+ 197.05137 136.8
[M+HCOO]- 259.05231 167.0
[M+CH3COO]- 273.06796 185.2
[M+Na-2H]- 235.02878 146.2
[M]+ 214.05356 146.4
[M]- 214.05466 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.