Einecs 227-828-7 (C8H21NO6P2)

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

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]+	290.091676	171.4
[M+Na]+	312.073618	175.0
[M-H]-	288.077124	164.7
[M+NH4]+	307.118223	167.4
[M+K]+	328.047558	174.5
[M+H-H2O]+	272.081660	162.0
[M+HCOO]-	334.082601	183.2
[M+CH3COO]-	348.098251	197.2
[M+Na-2H]-	310.059066	171.3
[M]+	289.08385142	175.1
[M]-	289.08494858	175.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

290.091676

171.4

[M+Na]+

312.073618

175.0

[M-H]-

288.077124

164.7

[M+NH4]+

307.118223

167.4

[M+K]+

328.047558

174.5

[M+H-H2O]+

272.081660

162.0

[M+HCOO]-

334.082601

183.2

[M+CH3COO]-

348.098251

197.2

[M+Na-2H]-

310.059066

171.3

[M]+

289.08385142

175.1

[M]-

289.08494858

175.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Einecs 227-828-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe