CID 59239440

6-benzyl-2,4-dichloro-5h-pyrrolo[3,4-d]pyrimidin-7-one

Structural Information

Molecular Formula
C13H9Cl2N3O
SMILES
C1C2=C(C(=O)N1CC3=CC=CC=C3)N=C(N=C2Cl)Cl
InChI
InChI=1S/C13H9Cl2N3O/c14-11-9-7-18(6-8-4-2-1-3-5-8)12(19)10(9)16-13(15)17-11/h1-5H,6-7H2
InChIKey
RIQWFOVEZFDBBP-UHFFFAOYSA-N
Compound name
6-benzyl-2,4-dichloro-5H-pyrrolo[3,4-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

293.01227 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.01955 163.0
[M+Na]+ 316.00149 175.2
[M-H]- 292.00499 166.2
[M+NH4]+ 311.04609 178.7
[M+K]+ 331.97543 168.0
[M+H-H2O]+ 276.00953 154.3
[M+HCOO]- 338.01047 173.1
[M+CH3COO]- 352.02612 174.5
[M+Na-2H]- 313.98694 166.2
[M]+ 293.01172 166.5
[M]- 293.01282 166.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe