CID 3055772

1h-purine-2,6-dione, 3,7-dihydro-8-chloro-7-(2-chlorophenyl)-1,3-dimethyl-

Structural Information

Molecular Formula
C13H10Cl2N4O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)Cl)C3=CC=CC=C3Cl
InChI
InChI=1S/C13H10Cl2N4O2/c1-17-10-9(11(20)18(2)13(17)21)19(12(15)16-10)8-6-4-3-5-7(8)14/h3-6H,1-2H3
InChIKey
RWHPOTBMOSSRON-UHFFFAOYSA-N
Compound name
8-chloro-7-(2-chlorophenyl)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

324.01807 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.02535 168.5
[M+Na]+ 347.00729 185.1
[M-H]- 323.01079 172.1
[M+NH4]+ 342.05189 182.4
[M+K]+ 362.98123 177.6
[M+H-H2O]+ 307.01533 159.7
[M+HCOO]- 369.01627 180.1
[M+CH3COO]- 383.03192 181.0
[M+Na-2H]- 344.99274 171.2
[M]+ 324.01752 176.9
[M]- 324.01862 176.9
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