CID 103972

3,3'-(methylphosphoryl)dipropanoic acid

Structural Information

Molecular Formula

C₇H₁₃O₅P

SMILES

CP(=O)(CCC(=O)O)CCC(=O)O

InChI

InChI=1S/C7H13O5P/c1-13(12,4-2-6(8)9)5-3-7(10)11/h2-5H2,1H3,(H,8,9)(H,10,11)

InChIKey

STCBUTTVBMCYJL-UHFFFAOYSA-N

Compound name

3-[2-carboxyethyl(methyl)phosphoryl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 72
Patents: 208.05006 Da
Monoisotopic Mass: -1.6
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]+	209.05734	146.1
[M+Na]+	231.03928	152.2
[M-H]-	207.04278	142.5
[M+NH4]+	226.08388	164.0
[M+K]+	247.01322	151.7
[M+H-H2O]+	191.04732	139.7
[M+HCOO]-	253.04826	169.9
[M+CH3COO]-	267.06391	181.2
[M+Na-2H]-	229.02473	146.7
[M]+	208.04951	149.0
[M]-	208.05061	149.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe