CID 3060588

78218-99-2

Structural Information

Molecular Formula

C₇H₁₉N₂O₃PS

SMILES

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

InChI

InChI=1S/C7H19N2O3PS/c8-5-3-1-2-4-7(9)6-14-13(10,11)12/h7H,1-6,8-9H2,(H2,10,11,12)

InChIKey

XGNXKZYTDXWUMQ-UHFFFAOYSA-N

Compound name

2,7-diaminoheptylsulfanylphosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 242.0854 Da
Monoisotopic Mass: -3.8
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	154.8
[M+Na]+	265.07462	158.1
[M-H]-	241.07812	149.3
[M+NH4]+	260.11922	170.3
[M+K]+	281.04856	155.2
[M+H-H2O]+	225.08266	146.4
[M+HCOO]-	287.08360	174.0
[M+CH3COO]-	301.09925	191.0
[M+Na-2H]-	263.06007	151.9
[M]+	242.08485	154.3
[M]-	242.08595	154.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.