CID 406079

Nsc723995

Structural Information

Molecular Formula

C₅H₁₂O₇P₂

SMILES

C1CC(C1)C(O)(P(=O)(O)O)P(=O)(O)O

InChI

InChI=1S/C5H12O7P2/c6-5(13(7,8)9,14(10,11)12)4-2-1-3-4/h4,6H,1-3H2,(H2,7,8,9)(H2,10,11,12)

InChIKey

AKPMNJIGJUFOAE-UHFFFAOYSA-N

Compound name

(cyclobutyl-hydroxy-phosphonomethyl)phosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 246.00583 Da
Monoisotopic Mass: -2.7
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]+	247.01311	158.4
[M+Na]+	268.99505	160.8
[M-H]-	244.99855	152.6
[M+NH4]+	264.03965	166.0
[M+K]+	284.96899	163.3
[M+H-H2O]+	229.00309	144.8
[M+HCOO]-	291.00403	179.6
[M+CH3COO]-	305.01968	182.1
[M+Na-2H]-	266.98050	160.5
[M]+	246.00528	164.6
[M]-	246.00638	164.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.