CID 11808

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
6
Annotation Hits

21
References

3663
Patents

257.97525 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.98253 140.4
[M+Na]+ 280.96447 158.2
[M-H]- 256.96797 143.4
[M+NH4]+ 276.00907 159.2
[M+K]+ 296.93841 145.9
[M+H-H2O]+ 240.97251 139.9
[M+HCOO]- 302.97345 159.5
[M+CH3COO]- 316.98910 189.7
[M+Na-2H]- 278.94992 148.1
[M]+ 257.97470 162.5
[M]- 257.97580 162.5
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

patents stripe