CID 475738

2-amino-5-(4-chlorophenyl)-6-nitro-5,6-dihydro-3h-furo[2,3-d]pyrimidin-4-one

Structural Information

Molecular Formula
C12H9ClN4O4
SMILES
C1=CC(=CC=C1C2C(OC3=C2C(=O)NC(=N3)N)[N+](=O)[O-])Cl
InChI
InChI=1S/C12H9ClN4O4/c13-6-3-1-5(2-4-6)7-8-9(18)15-12(14)16-10(8)21-11(7)17(19)20/h1-4,7,11H,(H3,14,15,16,18)
InChIKey
LAPBMLZUIYZGBQ-UHFFFAOYSA-N
Compound name
2-amino-5-(4-chlorophenyl)-6-nitro-5,6-dihydro-3H-furo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

308.03122 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.03850 164.9
[M+Na]+ 331.02044 174.1
[M-H]- 307.02394 169.7
[M+NH4]+ 326.06504 177.3
[M+K]+ 346.99438 165.3
[M+H-H2O]+ 291.02848 162.0
[M+HCOO]- 353.02942 181.0
[M+CH3COO]- 367.04507 195.7
[M+Na-2H]- 329.00589 171.1
[M]+ 308.03067 164.3
[M]- 308.03177 164.3
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.