CID 472185

Chembl63849

Structural Information

Molecular Formula
C7H11BrN3O5P
SMILES
C1=C(C(=NC(=O)N1CCOCP(=O)(O)O)N)Br
InChI
InChI=1S/C7H11BrN3O5P/c8-5-3-11(7(12)10-6(5)9)1-2-16-4-17(13,14)15/h3H,1-2,4H2,(H2,9,10,12)(H2,13,14,15)
InChIKey
OQKZMUKOVUOYMR-UHFFFAOYSA-N
Compound name
2-(4-amino-5-bromo-2-oxopyrimidin-1-yl)ethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

326.96198 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.96926 164.8
[M+Na]+ 349.95120 175.9
[M-H]- 325.95470 164.9
[M+NH4]+ 344.99580 178.7
[M+K]+ 365.92514 164.5
[M+H-H2O]+ 309.95924 160.6
[M+HCOO]- 371.96018 186.3
[M+CH3COO]- 385.97583 199.5
[M+Na-2H]- 347.93665 168.1
[M]+ 326.96143 184.7
[M]- 326.96253 184.7
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

No patent data available for this compound.