CID 225229

8-cyclohexylcaffeine

Structural Information

Molecular Formula
C14H20N4O2
SMILES
CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C3CCCCC3
InChI
InChI=1S/C14H20N4O2/c1-16-10-12(17(2)14(20)18(3)13(10)19)15-11(16)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3
InChIKey
HJRNYGSEKWPIMR-UHFFFAOYSA-N
Compound name
8-cyclohexyl-1,3,7-trimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

19
Patents

276.15863 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.16591 165.4
[M+Na]+ 299.14785 177.2
[M-H]- 275.15135 168.8
[M+NH4]+ 294.19245 179.7
[M+K]+ 315.12179 172.1
[M+H-H2O]+ 259.15589 156.1
[M+HCOO]- 321.15683 182.6
[M+CH3COO]- 335.17248 177.0
[M+Na-2H]- 297.13330 166.8
[M]+ 276.15808 167.0
[M]- 276.15918 167.0
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.