CID 122896

32545-59-8

Structural Information

Molecular Formula

C₄H₁₃NO₆P₂

SMILES

CC(N(C)C)(P(=O)(O)O)P(=O)(O)O

InChI

InChI=1S/C4H13NO6P2/c1-4(5(2)3,12(6,7)8)13(9,10)11/h1-3H3,(H2,6,7,8)(H2,9,10,11)

InChIKey

SCOXZKRXKMRCCY-UHFFFAOYSA-N

Compound name

[1-(dimethylamino)-1-phosphonoethyl]phosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 194
Patents: 233.0218 Da
Monoisotopic Mass: -5.2
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]+	234.029076	152.4
[M+Na]+	256.011018	158.0
[M-H]-	232.014524	146.8
[M+NH4]+	251.055623	168.6
[M+K]+	271.984958	159.0
[M+H-H2O]+	216.019060	144.5
[M+HCOO]-	278.020001	179.2
[M+CH3COO]-	292.035651	185.6
[M+Na-2H]-	253.996466	155.9
[M]+	233.02125142	154.0
[M]-	233.02234858	154.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe