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: 19
Patents: 228.06975 Da
Monoisotopic Mass: -4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe