CID 1124820

332905-07-4

Structural Information

Molecular Formula
C21H19BrN4O2
SMILES
CC1=CC=C(C=C1)CN2C3=C(N=C2Br)N(C(=O)N(C3=O)CC4=CC=CC=C4)C
InChI
InChI=1S/C21H19BrN4O2/c1-14-8-10-16(11-9-14)12-25-17-18(23-20(25)22)24(2)21(28)26(19(17)27)13-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3
InChIKey
HZHQCTCSFJORAL-UHFFFAOYSA-N
Compound name
1-benzyl-8-bromo-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.06915 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.076426 195.5
[M+Na]+ 461.058368 210.8
[M-H]- 437.061874 205.0
[M+NH4]+ 456.102973 207.0
[M+K]+ 477.032308 196.6
[M+H-H2O]+ 421.066410 191.6
[M+HCOO]- 483.067351 213.4
[M+CH3COO]- 497.083001 207.8
[M+Na-2H]- 459.043816 198.7
[M]+ 438.06860142 219.2
[M]- 438.06969858 219.2
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.