CID 985978

331840-00-7

Structural Information

Molecular Formula
C20H16BrClN4O2
SMILES
CN1C2=C(C(=O)N(C1=O)CC3=CC=CC=C3)N(C(=N2)Br)CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C20H16BrClN4O2/c1-24-17-16(18(27)26(20(24)28)12-13-5-3-2-4-6-13)25(19(21)23-17)11-14-7-9-15(22)10-8-14/h2-10H,11-12H2,1H3
InChIKey
FFBQTLHNBOQSDH-UHFFFAOYSA-N
Compound name
1-benzyl-8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.01453 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.02181 195.3
[M+Na]+ 481.00375 211.9
[M-H]- 457.00725 204.7
[M+NH4]+ 476.04835 207.0
[M+K]+ 496.97769 196.8
[M+H-H2O]+ 441.01179 191.7
[M+HCOO]- 503.01273 209.1
[M+CH3COO]- 517.02838 207.8
[M+Na-2H]- 478.98920 198.7
[M]+ 458.01398 220.7
[M]- 458.01508 220.7
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.