CID 11808

8-bromotheophylline

Structural Information

Molecular Formula

C₇H₇BrN₄O₂

SMILES

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Br

InChI

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

InChIKey

SKTFQHRVFFOHTQ-UHFFFAOYSA-N

Compound name

8-bromo-1,3-dimethyl-7H-purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 21
References: 3585
Patents: 257.97525 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]+	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