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]+ 340.036276 174.9
[M+Na]+ 362.018218 191.5
[M-H]- 338.021724 178.6
[M+NH4]+ 357.062823 188.0
[M+K]+ 377.992158 183.6
[M+H-H2O]+ 322.026260 166.4
[M+HCOO]- 384.027201 186.9
[M+CH3COO]- 398.042851 186.9
[M+Na-2H]- 360.003666 176.5
[M]+ 339.02845142 182.3
[M]- 339.02954858 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.