CID 3960826

Mrs 2219

Structural Information

Molecular Formula
C8H10NO5P
SMILES
CC1=NC=C2COP(=O)(OCC2=C1O)O
InChI
InChI=1S/C8H10NO5P/c1-5-8(10)7-4-14-15(11,12)13-3-6(7)2-9-5/h2,10H,3-4H2,1H3,(H,11,12)
InChIKey
KCAJHODRYGNBSX-UHFFFAOYSA-N
Compound name
3-hydroxy-8-methyl-3-oxo-1,5-dihydro-[1,3,2]dioxaphosphepino[5,6-c]pyridin-9-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

231.02966 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.03694 143.8
[M+Na]+ 254.01888 151.4
[M-H]- 230.02238 146.4
[M+NH4]+ 249.06348 159.1
[M+K]+ 269.99282 156.0
[M+H-H2O]+ 214.02692 136.1
[M+HCOO]- 276.02786 164.8
[M+CH3COO]- 290.04351 185.8
[M+Na-2H]- 252.00433 149.3
[M]+ 231.02911 143.1
[M]- 231.03021 143.1
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

No patent data available for this compound.