CID 3728798

476480-91-8

Structural Information

Molecular Formula
C13H12BrN5O2
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N)CC3=CC(=CC=C3)Br
InChI
InChI=1S/C13H12BrN5O2/c1-18-10-9(11(20)17-13(18)21)19(12(15)16-10)6-7-3-2-4-8(14)5-7/h2-5H,6H2,1H3,(H2,15,16)(H,17,20,21)
InChIKey
CTJJWCYUWJZOAO-UHFFFAOYSA-N
Compound name
8-amino-7-[(3-bromophenyl)methyl]-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.01743 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.02471 167.5
[M+Na]+ 372.00665 183.3
[M-H]- 348.01015 173.0
[M+NH4]+ 367.05125 181.7
[M+K]+ 387.98059 169.1
[M+H-H2O]+ 332.01469 165.1
[M+HCOO]- 394.01563 186.1
[M+CH3COO]- 408.03128 180.9
[M+Na-2H]- 369.99210 173.0
[M]+ 349.01688 187.9
[M]- 349.01798 187.9
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.