CID 16078860

Chembl390423

Structural Information

Molecular Formula
C9H13N2O5P
SMILES
C1=CN(C(=O)NC1=O)C/C=C\CCP(=O)(O)O
InChI
InChI=1S/C9H13N2O5P/c12-8-4-6-11(9(13)10-8)5-2-1-3-7-17(14,15)16/h1-2,4,6H,3,5,7H2,(H,10,12,13)(H2,14,15,16)/b2-1-
InChIKey
HEHXPGYOJLWXPS-UPHRSURJSA-N
Compound name
[(Z)-5-(2,4-dioxopyrimidin-1-yl)pent-3-enyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

260.0562 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.06348 156.7
[M+Na]+ 283.04542 164.8
[M-H]- 259.04892 152.8
[M+NH4]+ 278.09002 169.3
[M+K]+ 299.01936 160.8
[M+H-H2O]+ 243.05346 147.7
[M+HCOO]- 305.05440 179.2
[M+CH3COO]- 319.07005 185.4
[M+Na-2H]- 281.03087 159.1
[M]+ 260.05565 157.5
[M]- 260.05675 157.5
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