CID 9644273

7-benzyl-8-(benzylideneamino)-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C21H19N5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)/N=C/C3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C21H19N5O2/c1-24-18-17(19(27)25(2)21(24)28)26(14-16-11-7-4-8-12-16)20(23-18)22-13-15-9-5-3-6-10-15/h3-13H,14H2,1-2H3/b22-13+
InChIKey
OVFASYWMPJPDPB-LPYMAVHISA-N
Compound name
7-benzyl-8-[(E)-benzylideneamino]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.15387 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.16115 191.7
[M+Na]+ 396.14309 204.3
[M-H]- 372.14659 200.1
[M+NH4]+ 391.18769 201.7
[M+K]+ 412.11703 196.5
[M+H-H2O]+ 356.15113 179.5
[M+HCOO]- 418.15207 214.5
[M+CH3COO]- 432.16772 202.7
[M+Na-2H]- 394.12854 195.7
[M]+ 373.15332 197.3
[M]- 373.15442 197.3
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.