CID 3047743

Mexafylline

Structural Information

Molecular Formula
C14H18N4O2
SMILES
CC1=NC2=C(N1)C(=O)N(C(=O)N2CC3CCC=CC3)C
InChI
InChI=1S/C14H18N4O2/c1-9-15-11-12(16-9)18(14(20)17(2)13(11)19)8-10-6-4-3-5-7-10/h3-4,10H,5-8H2,1-2H3,(H,15,16)
InChIKey
ZYAHJRHHDCHNMX-UHFFFAOYSA-N
Compound name
3-(cyclohex-3-en-1-ylmethyl)-1,8-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

274.14297 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.15025 164.3
[M+Na]+ 297.13219 175.8
[M-H]- 273.13569 166.4
[M+NH4]+ 292.17679 177.8
[M+K]+ 313.10613 169.6
[M+H-H2O]+ 257.14023 155.0
[M+HCOO]- 319.14117 181.5
[M+CH3COO]- 333.15682 175.5
[M+Na-2H]- 295.11764 167.0
[M]+ 274.14242 165.1
[M]- 274.14352 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.