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]+ 232.036936 143.8
[M+Na]+ 254.018878 151.4
[M-H]- 230.022384 146.4
[M+NH4]+ 249.063483 159.1
[M+K]+ 269.992818 156.0
[M+H-H2O]+ 214.026920 136.1
[M+HCOO]- 276.027861 164.8
[M+CH3COO]- 290.043511 185.8
[M+Na-2H]- 252.004326 149.3
[M]+ 231.02911142 143.1
[M]- 231.03020858 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

literature stripe

Patent stripe

patents stripe