CID 333551

70561-82-9

Structural Information

Molecular Formula

C₆H₁₇N₂O₃PS

SMILES

C(CCN)CC(CSP(=O)(O)O)N

InChI

InChI=1S/C6H17N2O3PS/c7-4-2-1-3-6(8)5-13-12(9,10)11/h6H,1-5,7-8H2,(H2,9,10,11)

InChIKey

SRWMQRSLTLJWRD-UHFFFAOYSA-N

Compound name

2,6-diaminohexylsulfanylphosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 228.06975 Da
Monoisotopic Mass: -4.2
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]+	229.077026	150.4
[M+Na]+	251.058968	154.1
[M-H]-	227.062474	145.1
[M+NH4]+	246.103573	166.5
[M+K]+	267.032908	151.4
[M+H-H2O]+	211.067010	142.2
[M+HCOO]-	273.067951	169.9
[M+CH3COO]-	287.083601	188.0
[M+Na-2H]-	249.044416	148.0
[M]+	228.06920142	149.6
[M]-	228.07029858	149.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.