CID 3055768

72898-67-0

Structural Information

Molecular Formula
C13H11Cl2N5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)Cl)C3=C(C=C(C=C3)N)Cl
InChI
InChI=1S/C13H11Cl2N5O2/c1-18-10-9(11(21)19(2)13(18)22)20(12(15)17-10)8-4-3-6(16)5-7(8)14/h3-5H,16H2,1-2H3
InChIKey
QQAZJBGNSKQKHR-UHFFFAOYSA-N
Compound name
7-(4-amino-2-chlorophenyl)-8-chloro-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.029 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.03628 174.9
[M+Na]+ 362.01822 191.5
[M-H]- 338.02172 178.6
[M+NH4]+ 357.06282 188.0
[M+K]+ 377.99216 183.6
[M+H-H2O]+ 322.02626 166.4
[M+HCOO]- 384.02720 186.9
[M+CH3COO]- 398.04285 186.9
[M+Na-2H]- 360.00367 176.5
[M]+ 339.02845 182.3
[M]- 339.02955 182.3
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

No patent data available for this compound.