CID 100632

82147-31-7

Structural Information

Molecular Formula

C₇H₁₉N₂O₃PS

SMILES

CNCCCNCCCSP(=O)(O)O

InChI

InChI=1S/C7H19N2O3PS/c1-8-4-2-5-9-6-3-7-14-13(10,11)12/h8-9H,2-7H2,1H3,(H2,10,11,12)

InChIKey

RJCFTKZFLQWQQX-UHFFFAOYSA-N

Compound name

3-[3-(methylamino)propylamino]propylsulfanylphosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 15
References: 247
Patents: 242.0854 Da
Monoisotopic Mass: -3.6
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]+	243.09268	153.6
[M+Na]+	265.07462	157.3
[M-H]-	241.07812	149.2
[M+NH4]+	260.11922	169.9
[M+K]+	281.04856	154.5
[M+H-H2O]+	225.08266	145.2
[M+HCOO]-	287.08360	175.2
[M+CH3COO]-	301.09925	191.3
[M+Na-2H]-	263.06007	154.1
[M]+	242.08485	155.9
[M]-	242.08595	155.9

Literature stripe

literature stripe

Patent stripe

patents stripe