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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.03694 147.9
[M+Na]+ 254.01888 157.4
[M-H]- 230.02238 149.2
[M+NH4]+ 249.06348 164.4
[M+K]+ 269.99282 157.8
[M+H-H2O]+ 214.02692 139.7
[M+HCOO]- 276.02786 169.7
[M+CH3COO]- 290.04351 184.3
[M+Na-2H]- 252.00433 153.7
[M]+ 231.02911 150.6
[M]- 231.03021 150.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe