CID 1108925

305862-71-9

Structural Information

Molecular Formula
C13H10BrClN4O2
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)Br)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C13H10BrClN4O2/c1-18-10-9(11(20)17-13(18)21)19(12(14)16-10)6-7-2-4-8(15)5-3-7/h2-5H,6H2,1H3,(H,17,20,21)
InChIKey
DFJNPLNFFLLZCH-UHFFFAOYSA-N
Compound name
8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

35
Patents

367.96756 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.97484 167.5
[M+Na]+ 390.95678 185.2
[M-H]- 366.96028 173.2
[M+NH4]+ 386.00138 182.6
[M+K]+ 406.93072 170.3
[M+H-H2O]+ 350.96482 165.9
[M+HCOO]- 412.96576 181.3
[M+CH3COO]- 426.98141 181.5
[M+Na-2H]- 388.94223 173.1
[M]+ 367.96701 191.3
[M]- 367.96811 191.3
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