CID 12617584

77350-93-7

Structural Information

Molecular Formula
C6H5ClN4O2
SMILES
CN1C2=C(C(=O)NC1=O)NC(=N2)Cl
InChI
InChI=1S/C6H5ClN4O2/c1-11-3-2(8-5(7)9-3)4(12)10-6(11)13/h1H3,(H,8,9)(H,10,12,13)
InChIKey
ZQINVZROMLALDU-UHFFFAOYSA-N
Compound name
8-chloro-3-methyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

200.0101 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.01738 136.3
[M+Na]+ 222.99932 151.3
[M-H]- 199.00282 134.6
[M+NH4]+ 218.04392 153.3
[M+K]+ 238.97326 145.1
[M+H-H2O]+ 183.00736 129.7
[M+HCOO]- 245.00830 151.5
[M+CH3COO]- 259.02395 149.7
[M+Na-2H]- 220.98477 142.8
[M]+ 200.00955 139.1
[M]- 200.01065 139.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe