CID 702242

15371-15-0

Structural Information

Molecular Formula

C₇H₇BrN₄O₂

SMILES

CN1C2=C(N=C1Br)N(C(=O)NC2=O)C

InChI

InChI=1S/C7H7BrN4O2/c1-11-3-4(9-6(11)8)12(2)7(14)10-5(3)13/h1-2H3,(H,10,13,14)

InChIKey

BFCGRDZSZWDOMD-UHFFFAOYSA-N

Compound name

8-bromo-3,7-dimethylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 59
Patents: 257.97525 Da
Monoisotopic Mass: 0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	258.98253	150.4
[M+Na]+	280.96447	155.1
[M+NH4]+	276.00907	152.9
[M+K]+	296.93841	157.6
[M-H]-	256.96797	147.9
[M+Na-2H]-	278.94992	151.6
[M]+	257.97470	149.0
[M]-	257.97580	149.0

Literature stripe

literature stripe

Patent stripe

patents stripe