CID 114112

Pentaphos

Structural Information

Molecular Formula

C₇H₁₉N₂O₃PS

SMILES

C(CCN)CCNCCSP(=O)(O)O

InChI

InChI=1S/C7H19N2O3PS/c8-4-2-1-3-5-9-6-7-14-13(10,11)12/h9H,1-8H2,(H2,10,11,12)

InChIKey

QFAVBLKMVBLZHV-UHFFFAOYSA-N

Compound name

2-(5-aminopentylamino)ethylsulfanylphosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 48
Patents: 242.0854 Da
Monoisotopic Mass: -3.7
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	153.8
[M+Na]+	265.07462	157.9
[M+NH4]+	260.11922	158.5
[M+K]+	281.04856	153.3
[M-H]-	241.07812	150.7
[M+Na-2H]-	263.06007	153.0
[M]+	242.08485	153.3
[M]-	242.08595	153.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe