CID 477408

5-cl-d4up

Structural Information

Molecular Formula
C9H10ClN2O7P
SMILES
C1=C[C@H](O[C@H]1N2C=C(C(=O)NC2=O)Cl)OCP(=O)(O)O
InChI
InChI=1S/C9H10ClN2O7P/c10-5-3-12(9(14)11-8(5)13)6-1-2-7(19-6)18-4-20(15,16)17/h1-3,6-7H,4H2,(H,11,13,14)(H2,15,16,17)/t6-,7+/m1/s1
InChIKey
SPMKPZJDJXALQY-RQJHMYQMSA-N
Compound name
[(2R,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]oxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

323.99142 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.99870 161.4
[M+Na]+ 346.98064 171.0
[M-H]- 322.98414 162.4
[M+NH4]+ 342.02524 172.6
[M+K]+ 362.95458 168.4
[M+H-H2O]+ 306.98868 153.0
[M+HCOO]- 368.98962 179.2
[M+CH3COO]- 383.00527 194.5
[M+Na-2H]- 344.96609 162.9
[M]+ 323.99087 165.6
[M]- 323.99197 165.6
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