CID 100676

72898-65-8

Structural Information

Molecular Formula
C13H12ClN5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)C3=C(C=C(C=C3)N)Cl
InChI
InChI=1S/C13H12ClN5O2/c1-17-11-10(12(20)18(2)13(17)21)19(6-16-11)9-4-3-7(15)5-8(9)14/h3-6H,15H2,1-2H3
InChIKey
KZSNKELONYOZRJ-UHFFFAOYSA-N
Compound name
7-(4-amino-2-chlorophenyl)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.06796 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.07524 168.8
[M+Na]+ 328.05718 184.6
[M-H]- 304.06068 173.2
[M+NH4]+ 323.10178 182.7
[M+K]+ 344.03112 177.4
[M+H-H2O]+ 288.06522 160.0
[M+HCOO]- 350.06616 186.3
[M+CH3COO]- 364.08181 181.5
[M+Na-2H]- 326.04263 172.1
[M]+ 305.06741 175.0
[M]- 305.06851 175.0
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.