CID 95037

Theophylline, 8-(2-cyclohexylethyl)-

Structural Information

Molecular Formula
C15H22N4O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CCC3CCCCC3
InChI
InChI=1S/C15H22N4O2/c1-18-13-12(14(20)19(2)15(18)21)16-11(17-13)9-8-10-6-4-3-5-7-10/h10H,3-9H2,1-2H3,(H,16,17)
InChIKey
VKORYKNVGDXUOK-UHFFFAOYSA-N
Compound name
8-(2-cyclohexylethyl)-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.1743 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.18158 169.3
[M+Na]+ 313.16352 182.6
[M+NH4]+ 308.20812 175.2
[M+K]+ 329.13746 178.0
[M-H]- 289.16702 170.1
[M+Na-2H]- 311.14897 173.5
[M]+ 290.17375 171.2
[M]- 290.17485 171.2
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.