CID 80096

5995-29-9

Structural Information

Molecular Formula

C₈H₂₁NO₆P₂

SMILES

CCCCCCN(CP(=O)(O)O)CP(=O)(O)O

InChI

InChI=1S/C8H21NO6P2/c1-2-3-4-5-6-9(7-16(10,11)12)8-17(13,14)15/h2-8H2,1H3,(H2,10,11,12)(H2,13,14,15)

InChIKey

ZXSMUDIPLKKQMI-UHFFFAOYSA-N

Compound name

[hexyl(phosphonomethyl)amino]methylphosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 289.0844 Da
Monoisotopic Mass: -3.1
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]+	290.09168	166.6
[M+Na]+	312.07362	169.3
[M+NH4]+	307.11822	174.9
[M+K]+	328.04756	169.6
[M-H]-	288.07712	159.6
[M+Na-2H]-	310.05907	163.4
[M]+	289.08385	164.0
[M]-	289.08495	164.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe