CID 71646

Dimabefylline

Structural Information

Molecular Formula
C16H19N5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3=CC=C(C=C3)N(C)C
InChI
InChI=1S/C16H19N5O2/c1-18(2)12-7-5-11(6-8-12)9-21-10-17-14-13(21)15(22)20(4)16(23)19(14)3/h5-8,10H,9H2,1-4H3
InChIKey
VUCZRCBQVXTIIV-UHFFFAOYSA-N
Compound name
7-[[4-(dimethylamino)phenyl]methyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

313.15387 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.16115 172.6
[M+Na]+ 336.14309 188.2
[M+NH4]+ 331.18769 178.5
[M+K]+ 352.11703 183.7
[M-H]- 312.14659 175.2
[M+Na-2H]- 334.12854 179.6
[M]+ 313.15332 175.5
[M]- 313.15442 175.5
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

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