84713-01-9 (C11H27NO6P2)

Structural Information

Molecular Formula

C₁₁H₂₇NO₆P₂

SMILES

CC(CCN(CP(=O)(O)O)CP(=O)(O)O)CC(C)(C)C

InChI

InChI=1S/C11H27NO6P2/c1-10(7-11(2,3)4)5-6-12(8-19(13,14)15)9-20(16,17)18/h10H,5-9H2,1-4H3,(H2,13,14,15)(H2,16,17,18)

InChIKey

MVVXUEVCZPXMKR-UHFFFAOYSA-N

Compound name

[phosphonomethyl(3,5,5-trimethylhexyl)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]+	332.138626	173.9
[M+Na]+	354.120568	178.0
[M-H]-	330.124074	175.3
[M+NH4]+	349.165173	175.3
[M+K]+	370.094508	170.8
[M+H-H2O]+	314.128610	176.1
[M+HCOO]-	376.129551	185.8
[M+CH3COO]-	390.145201	206.7
[M+Na-2H]-	352.106016	184.2
[M]+	331.13080142	169.8
[M]-	331.13189858	169.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

332.138626

173.9

[M+Na]+

354.120568

178.0

[M-H]-

330.124074

175.3

[M+NH4]+

349.165173

175.3

[M+K]+

370.094508

170.8

[M+H-H2O]+

314.128610

176.1

[M+HCOO]-

376.129551

185.8

[M+CH3COO]-

390.145201

206.7

[M+Na-2H]-

352.106016

184.2

[M]+

331.13080142

169.8

[M]-

331.13189858

169.8

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

84713-01-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe