CID 11987823

4-(6-chloro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl) butyl phosphate

Structural Information

Molecular Formula
C8H12ClN2O6P
SMILES
C(CCOP(=O)(O)O)CC1=C(NC(=O)NC1=O)Cl
InChI
InChI=1S/C8H12ClN2O6P/c9-6-5(7(12)11-8(13)10-6)3-1-2-4-17-18(14,15)16/h1-4H2,(H2,14,15,16)(H2,10,11,12,13)
InChIKey
DAUATIBSDSXXHA-UHFFFAOYSA-N
Compound name
4-(6-chloro-2,4-dioxo-1H-pyrimidin-5-yl)butyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

298.01215 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.01943 158.1
[M+Na]+ 321.00137 167.2
[M-H]- 297.00487 153.4
[M+NH4]+ 316.04597 169.6
[M+K]+ 336.97531 162.3
[M+H-H2O]+ 281.00941 150.4
[M+HCOO]- 343.01035 174.9
[M+CH3COO]- 357.02600 189.2
[M+Na-2H]- 318.98682 160.1
[M]+ 298.01160 161.2
[M]- 298.01270 161.2
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

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