CID 116080

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

Structural Information

Molecular Formula
C6H17N2O3PS
SMILES
CCNCCNCCSP(=O)(O)O
InChI
InChI=1S/C6H17N2O3PS/c1-2-7-3-4-8-5-6-13-12(9,10)11/h7-8H,2-6H2,1H3,(H2,9,10,11)
InChIKey
PQXLXFHMJSRHKX-UHFFFAOYSA-N
Compound name
2-[2-(ethylamino)ethylamino]ethylsulfanylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.06975 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.077026 149.3
[M+Na]+ 251.058968 153.3
[M-H]- 227.062474 145.0
[M+NH4]+ 246.103573 166.1
[M+K]+ 267.032908 150.8
[M+H-H2O]+ 211.067010 141.0
[M+HCOO]- 273.067951 171.1
[M+CH3COO]- 287.083601 188.3
[M+Na-2H]- 249.044416 150.1
[M]+ 228.06920142 151.2
[M]- 228.07029858 151.2
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.