CID 1124819

332905-00-7

Structural Information

Molecular Formula
C21H20BrN5O2
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N(C)CC3=CC=CC=C3)CC4=CC(=CC=C4)Br
InChI
InChI=1S/C21H20BrN5O2/c1-25(12-14-7-4-3-5-8-14)20-23-18-17(19(28)24-21(29)26(18)2)27(20)13-15-9-6-10-16(22)11-15/h3-11H,12-13H2,1-2H3,(H,24,28,29)
InChIKey
OQVZYAILXVOOAU-UHFFFAOYSA-N
Compound name
8-[benzyl(methyl)amino]-7-[(3-bromophenyl)methyl]-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.08005 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.08733 197.1
[M+Na]+ 476.06927 210.2
[M-H]- 452.07277 206.4
[M+NH4]+ 471.11387 207.3
[M+K]+ 492.04321 196.3
[M+H-H2O]+ 436.07731 192.8
[M+HCOO]- 498.07825 215.1
[M+CH3COO]- 512.09390 208.5
[M+Na-2H]- 474.05472 201.0
[M]+ 453.07950 219.4
[M]- 453.08060 219.4
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.