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]+ 291.181576 170.1
[M+Na]+ 313.163518 180.1
[M-H]- 289.167024 171.6
[M+NH4]+ 308.208123 182.9
[M+K]+ 329.137458 174.0
[M+H-H2O]+ 273.171560 160.6
[M+HCOO]- 335.172501 185.5
[M+CH3COO]- 349.188151 180.3
[M+Na-2H]- 311.148966 171.3
[M]+ 290.17375142 169.8
[M]- 290.17484858 169.8
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.