CID 3797342

368842-50-6

Structural Information

Molecular Formula
C21H19BrN6O2
SMILES
CC(=NNC1=NC2=C(N1CC3=CC(=CC=C3)Br)C(=O)NC(=O)N2C)C4=CC=CC=C4
InChI
InChI=1S/C21H19BrN6O2/c1-13(15-8-4-3-5-9-15)25-26-20-23-18-17(19(29)24-21(30)27(18)2)28(20)12-14-7-6-10-16(22)11-14/h3-11H,12H2,1-2H3,(H,23,26)(H,24,29,30)
InChIKey
ULXAEBLDIRYEAY-UHFFFAOYSA-N
Compound name
7-[(3-bromophenyl)methyl]-3-methyl-8-[2-(1-phenylethylidene)hydrazinyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.0753 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.08258 198.4
[M+Na]+ 489.06452 210.7
[M-H]- 465.06802 207.7
[M+NH4]+ 484.10912 207.7
[M+K]+ 505.03846 196.2
[M+H-H2O]+ 449.07256 193.5
[M+HCOO]- 511.07350 217.4
[M+CH3COO]- 525.08915 209.2
[M+Na-2H]- 487.04997 203.1
[M]+ 466.07475 219.3
[M]- 466.07585 219.3
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.