CID 88660

20709-39-1

Structural Information

Molecular Formula
C6H17N2O3PS
SMILES
C(CN)CNCCCSP(=O)(O)O
InChI
InChI=1S/C6H17N2O3PS/c7-3-1-4-8-5-2-6-13-12(9,10)11/h8H,1-7H2,(H2,9,10,11)
InChIKey
FVJTYCJHQHSYGS-UHFFFAOYSA-N
Compound name
3-(3-aminopropylamino)propylsulfanylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

23
Patents

228.06975 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.07703 149.4
[M+Na]+ 251.05897 153.4
[M-H]- 227.06247 144.6
[M+NH4]+ 246.10357 165.9
[M+K]+ 267.03291 150.5
[M+H-H2O]+ 211.06701 141.1
[M+HCOO]- 273.06795 170.6
[M+CH3COO]- 287.08360 187.7
[M+Na-2H]- 249.04442 149.2
[M]+ 228.06920 150.2
[M]- 228.07030 150.2
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.