CID 16078861

Chembl374217

Structural Information

Molecular Formula
C9H14N3O4P
SMILES
C1=CN(C(=O)N=C1N)C/C=C\CCP(=O)(O)O
InChI
InChI=1S/C9H14N3O4P/c10-8-4-6-12(9(13)11-8)5-2-1-3-7-17(14,15)16/h1-2,4,6H,3,5,7H2,(H2,10,11,13)(H2,14,15,16)/b2-1-
InChIKey
SOSHRZOHVMFVLB-UPHRSURJSA-N
Compound name
[(Z)-5-(4-amino-2-oxopyrimidin-1-yl)pent-3-enyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

259.0722 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.07948 158.6
[M+Na]+ 282.06142 166.1
[M-H]- 258.06492 155.5
[M+NH4]+ 277.10602 171.4
[M+K]+ 298.03536 162.6
[M+H-H2O]+ 242.06946 149.1
[M+HCOO]- 304.07040 182.6
[M+CH3COO]- 318.08605 191.0
[M+Na-2H]- 280.04687 160.7
[M]+ 259.07165 158.7
[M]- 259.07275 158.7
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