CID 97138

8-(2-norbornyl)theophylline

Structural Information

Molecular Formula
C14H18N4O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3CC4CCC3C4
InChI
InChI=1S/C14H18N4O2/c1-17-12-10(13(19)18(2)14(17)20)15-11(16-12)9-6-7-3-4-8(9)5-7/h7-9H,3-6H2,1-2H3,(H,15,16)
InChIKey
UZJCKVSZSVKARK-UHFFFAOYSA-N
Compound name
8-(2-bicyclo[2.2.1]heptanyl)-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

2
Patents

274.14297 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.15025 162.7
[M+Na]+ 297.13219 174.4
[M+NH4]+ 292.17679 169.6
[M+K]+ 313.10613 174.7
[M-H]- 273.13569 162.4
[M+Na-2H]- 295.11764 163.8
[M]+ 274.14242 164.0
[M]- 274.14352 164.0
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