CID 663626

476480-63-4

Structural Information

Molecular Formula
C16H18BrN5O2
SMILES
CCCNC1=NC2=C(N1CC3=CC(=CC=C3)Br)C(=O)NC(=O)N2C
InChI
InChI=1S/C16H18BrN5O2/c1-3-7-18-15-19-13-12(14(23)20-16(24)21(13)2)22(15)9-10-5-4-6-11(17)8-10/h4-6,8H,3,7,9H2,1-2H3,(H,18,19)(H,20,23,24)
InChIKey
CKOMTIXKMWULCV-UHFFFAOYSA-N
Compound name
7-[(3-bromophenyl)methyl]-3-methyl-8-(propylamino)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

391.0644 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.07168 179.7
[M+Na]+ 414.05362 194.1
[M-H]- 390.05712 185.1
[M+NH4]+ 409.09822 192.5
[M+K]+ 430.02756 179.7
[M+H-H2O]+ 374.06166 176.6
[M+HCOO]- 436.06260 197.9
[M+CH3COO]- 450.07825 192.0
[M+Na-2H]- 412.03907 184.7
[M]+ 391.06385 201.9
[M]- 391.06495 201.9
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

No patent data available for this compound.