CID 12557429

[3-(methylamino)propyl]phosphonic acid

Structural Information

Molecular Formula

C₄H₁₂NO₃P

SMILES

CNCCCP(=O)(O)O

InChI

InChI=1S/C4H12NO3P/c1-5-3-2-4-9(6,7)8/h5H,2-4H2,1H3,(H2,6,7,8)

InChIKey

DRXLIERDDOQKTL-UHFFFAOYSA-N

Compound name

3-(methylamino)propylphosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 62
Patents: 153.05548 Da
Monoisotopic Mass: -4.0
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	134.7
[M+Na]+	176.044698	141.1
[M-H]-	152.048204	131.2
[M+NH4]+	171.089303	154.8
[M+K]+	192.018638	140.4
[M+H-H2O]+	136.052740	128.3
[M+HCOO]-	198.053681	161.5
[M+CH3COO]-	212.069331	173.1
[M+Na-2H]-	174.030146	138.9
[M]+	153.05493142	135.3
[M]-	153.05602858	135.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe