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]+ 277.165906 165.7
[M+Na]+ 299.147848 176.2
[M-H]- 275.151354 167.4
[M+NH4]+ 294.192453 179.1
[M+K]+ 315.121788 170.2
[M+H-H2O]+ 259.155890 156.4
[M+HCOO]- 321.156831 181.5
[M+CH3COO]- 335.172481 176.3
[M+Na-2H]- 297.133296 167.4
[M]+ 276.15808142 165.1
[M]- 276.15917858 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.