CID 116065

S-2-((4-methylaminobutyl)amino)ethyl dihydrogen phosphorothioate tetrahydrate

Structural Information

Molecular Formula
C7H19N2O3PS
SMILES
CNCCCCNCCSP(=O)(O)O
InChI
InChI=1S/C7H19N2O3PS/c1-8-4-2-3-5-9-6-7-14-13(10,11)12/h8-9H,2-7H2,1H3,(H2,10,11,12)
InChIKey
YNQWVMKWBKOAKC-UHFFFAOYSA-N
Compound name
2-[4-(methylamino)butylamino]ethylsulfanylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.0854 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.09268 154.0
[M+Na]+ 265.07462 158.3
[M+NH4]+ 260.11922 158.8
[M+K]+ 281.04856 153.5
[M-H]- 241.07812 151.1
[M+Na-2H]- 263.06007 153.6
[M]+ 242.08485 153.6
[M]- 242.08595 153.6
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.