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]+ 229.07703 149.3
[M+Na]+ 251.05897 153.3
[M-H]- 227.06247 145.0
[M+NH4]+ 246.10357 166.1
[M+K]+ 267.03291 150.8
[M+H-H2O]+ 211.06701 141.0
[M+HCOO]- 273.06795 171.1
[M+CH3COO]- 287.08360 188.3
[M+Na-2H]- 249.04442 150.1
[M]+ 228.06920 151.2
[M]- 228.07030 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.