CID 65597

Pimefylline

Structural Information

Molecular Formula
C15H18N6O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCNCC3=CN=CC=C3
InChI
InChI=1S/C15H18N6O2/c1-19-13-12(14(22)20(2)15(19)23)21(10-18-13)7-6-17-9-11-4-3-5-16-8-11/h3-5,8,10,17H,6-7,9H2,1-2H3
InChIKey
CDHVRXOLGDSJGX-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[2-(pyridin-3-ylmethylamino)ethyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

870
Patents

314.1491 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.15638 174.6
[M+Na]+ 337.13832 187.1
[M-H]- 313.14182 177.3
[M+NH4]+ 332.18292 185.5
[M+K]+ 353.11226 180.7
[M+H-H2O]+ 297.14636 163.9
[M+HCOO]- 359.14730 195.3
[M+CH3COO]- 373.16295 185.7
[M+Na-2H]- 335.12377 179.9
[M]+ 314.14855 180.1
[M]- 314.14965 180.1
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