CID 6474334

Schembl9569582

Structural Information

Molecular Formula
C9H14N3O5P
SMILES
C1=CN(C(=O)N=C1N)CC(CO)/C=C/P(=O)(O)O
InChI
InChI=1S/C9H14N3O5P/c10-8-1-3-12(9(14)11-8)5-7(6-13)2-4-18(15,16)17/h1-4,7,13H,5-6H2,(H2,10,11,14)(H2,15,16,17)/b4-2+
InChIKey
WNUNPPZAYFTQFU-DUXPYHPUSA-N
Compound name
[(E)-3-[(4-amino-2-oxopyrimidin-1-yl)methyl]-4-hydroxybut-1-enyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

275.0671 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.07438 161.4
[M+Na]+ 298.05632 168.0
[M-H]- 274.05982 157.0
[M+NH4]+ 293.10092 172.6
[M+K]+ 314.03026 164.9
[M+H-H2O]+ 258.06436 152.1
[M+HCOO]- 320.06530 183.1
[M+CH3COO]- 334.08095 192.0
[M+Na-2H]- 296.04177 162.0
[M]+ 275.06655 160.4
[M]- 275.06765 160.4
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