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 165.7
[M+Na]+ 299.14785 176.2
[M-H]- 275.15135 167.4
[M+NH4]+ 294.19245 179.1
[M+K]+ 315.12179 170.2
[M+H-H2O]+ 259.15589 156.4
[M+HCOO]- 321.15683 181.5
[M+CH3COO]- 335.17248 176.3
[M+Na-2H]- 297.13330 167.4
[M]+ 276.15808 165.1
[M]- 276.15918 165.1
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.