CID 47845

Verofylline

Structural Information

Molecular Formula
C12H18N4O2
SMILES
CCC(C)CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C
InChI
InChI=1S/C12H18N4O2/c1-5-7(2)6-16-10-9(13-8(3)14-10)11(17)15(4)12(16)18/h7H,5-6H2,1-4H3,(H,13,14)
InChIKey
MTBUJUHRXVGLEF-UHFFFAOYSA-N
Compound name
1,8-dimethyl-3-(2-methylbutyl)-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

326
Patents

250.14297 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.15025 157.5
[M+Na]+ 273.13219 170.3
[M-H]- 249.13569 157.0
[M+NH4]+ 268.17679 172.7
[M+K]+ 289.10613 165.6
[M+H-H2O]+ 233.14023 149.8
[M+HCOO]- 295.14117 175.9
[M+CH3COO]- 309.15682 195.5
[M+Na-2H]- 271.11764 160.0
[M]+ 250.14242 162.4
[M]- 250.14352 162.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe