CID 3057495

Theophylline, 8-(cyclohexylmethyl)-

Structural Information

Molecular Formula
C14H20N4O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CC3CCCCC3
InChI
InChI=1S/C14H20N4O2/c1-17-12-11(13(19)18(2)14(17)20)15-10(16-12)8-9-6-4-3-5-7-9/h9H,3-8H2,1-2H3,(H,15,16)
InChIKey
ZCUVAPMRCRWXEP-UHFFFAOYSA-N
Compound name
8-(cyclohexylmethyl)-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.15863 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.16591 164.9
[M+Na]+ 299.14785 178.4
[M+NH4]+ 294.19245 170.9
[M+K]+ 315.12179 174.1
[M-H]- 275.15135 165.8
[M+Na-2H]- 297.13330 169.3
[M]+ 276.15808 166.8
[M]- 276.15918 166.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.