CID 3829796

1,1-diphosphonooctylamine

Structural Information

Molecular Formula

C₈H₂₁NO₆P₂

SMILES

CCCCCCCC(N)(P(=O)(O)O)P(=O)(O)O

InChI

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

InChIKey

BQIYVTCUMQVDEJ-UHFFFAOYSA-N

Compound name

(1-amino-1-phosphonooctyl)phosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 49
Patents: 289.0844 Da
Monoisotopic Mass: -3.2
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]+	290.09168	166.2
[M+Na]+	312.07362	168.1
[M+NH4]+	307.11822	162.2
[M+K]+	328.04756	169.5
[M-H]-	288.07712	158.2
[M+Na-2H]-	310.05907	162.4
[M]+	289.08385	163.2
[M]-	289.08495	163.2

Literature stripe

literature stripe

Patent stripe

patents stripe