CID 100598

Phosphonol

Structural Information

Molecular Formula

C₆H₁₇N₂O₃PS

SMILES

CNCCCNCCSP(=O)(O)O

InChI

InChI=1S/C6H17N2O3PS/c1-7-3-2-4-8-5-6-13-12(9,10)11/h7-8H,2-6H2,1H3,(H2,9,10,11)

InChIKey

ZGSGBCBFJJASJA-UHFFFAOYSA-N

Compound name

2-[3-(methylamino)propylamino]ethylsulfanylphosphonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 23
References: 176
Patents: 228.06975 Da
Monoisotopic Mass: -3.9
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	149.3
[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

Literature stripe

literature stripe

Patent stripe

patents stripe