CID 102576471

Panadoxine p

Structural Information

Molecular Formula

C₈H₁₀NO₅P

SMILES

CC1=NC=C(C2=C1OP(=O)(OC2)O)CO

InChI

InChI=1S/C8H10NO5P/c1-5-8-7(6(3-10)2-9-5)4-13-15(11,12)14-8/h2,10H,3-4H2,1H3,(H,11,12)

InChIKey

AKWWLTUICPVQSH-UHFFFAOYSA-N

Compound name

(2-hydroxy-8-methyl-2-oxo-4H-[1,3,2]dioxaphosphinino[4,5-c]pyridin-5-yl)methanol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 4
Patents: 231.02966 Da
Monoisotopic Mass: -1.2
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]+	232.036936	147.9
[M+Na]+	254.018878	157.4
[M-H]-	230.022384	149.2
[M+NH4]+	249.063483	164.4
[M+K]+	269.992818	157.8
[M+H-H2O]+	214.026920	139.7
[M+HCOO]-	276.027861	169.7
[M+CH3COO]-	290.043511	184.3
[M+Na-2H]-	252.004326	153.7
[M]+	231.02911142	150.6
[M]-	231.03020858	150.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe