CID 3055773

Brn 1161225

Structural Information

Molecular Formula
C14H13ClN4O2
SMILES
CC1=CC=CC=C1N2C3=C(N=C2Cl)N(C(=O)N(C3=O)C)C
InChI
InChI=1S/C14H13ClN4O2/c1-8-6-4-5-7-9(8)19-10-11(16-13(19)15)17(2)14(21)18(3)12(10)20/h4-7H,1-3H3
InChIKey
QGXZOQUCHQCLKD-UHFFFAOYSA-N
Compound name
8-chloro-1,3-dimethyl-7-(2-methylphenyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.0727 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.079976 167.7
[M+Na]+ 327.061918 184.0
[M-H]- 303.065424 172.3
[M+NH4]+ 322.106523 182.2
[M+K]+ 343.035858 176.9
[M+H-H2O]+ 287.069960 158.8
[M+HCOO]- 349.070901 184.3
[M+CH3COO]- 363.086551 180.8
[M+Na-2H]- 325.047366 170.8
[M]+ 304.07215142 175.7
[M]- 304.07324858 175.7
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.