CID 64127

10381-82-5

Structural Information

Molecular Formula

C₈H₉BrN₄O₂

SMILES

CN1C2=C(N=C1Br)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C8H9BrN4O2/c1-11-4-5(10-7(11)9)12(2)8(15)13(3)6(4)14/h1-3H3

InChIKey

YRLRORFORQUTKS-UHFFFAOYSA-N

Compound name

8-bromo-1,3,7-trimethylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 19
References: 38
Patents: 271.99088 Da
Monoisotopic Mass: 1.0
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]+	272.99816	154.0
[M+Na]+	294.98010	159.3
[M+NH4]+	290.02470	156.6
[M+K]+	310.95404	161.4
[M-H]-	270.98360	152.0
[M+Na-2H]-	292.96555	155.2
[M]+	271.99033	152.9
[M]-	271.99143	152.9

Literature stripe

literature stripe

Patent stripe

patents stripe