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]+ 439.07643 195.5
[M+Na]+ 461.05837 210.8
[M-H]- 437.06187 205.0
[M+NH4]+ 456.10297 207.0
[M+K]+ 477.03231 196.6
[M+H-H2O]+ 421.06641 191.6
[M+HCOO]- 483.06735 213.4
[M+CH3COO]- 497.08300 207.8
[M+Na-2H]- 459.04382 198.7
[M]+ 438.06860 219.2
[M]- 438.06970 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.