CID 97588

2-(dimethylaminoethyl)phosphonate

Structural Information

Molecular Formula

C₄H₁₂NO₃P

SMILES

CN(C)CCP(=O)(O)O

InChI

InChI=1S/C4H12NO3P/c1-5(2)3-4-9(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)

InChIKey

QVUUJUCAEDDQDR-UHFFFAOYSA-N

Compound name

2-(dimethylamino)ethylphosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 51
Patents: 153.05548 Da
Monoisotopic Mass: -3.8
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]+	154.062756	133.8
[M+Na]+	176.044698	140.4
[M-H]-	152.048204	131.9
[M+NH4]+	171.089303	154.5
[M+K]+	192.018638	141.1
[M+H-H2O]+	136.052740	127.3
[M+HCOO]-	198.053681	161.1
[M+CH3COO]-	212.069331	176.5
[M+Na-2H]-	174.030146	137.3
[M]+	153.05493142	135.6
[M]-	153.05602858	135.6

Literature stripe

literature stripe

Patent stripe

patents stripe