CID 3078290

Pyrimido(2,1-f)purine-2,4,8(1h,3h,9h)-trione, 1,3-dimethyl-9-(phenylmethyl)-

Structural Information

Molecular Formula
C17H15N5O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N3C=CC(=O)N(C3=N2)CC4=CC=CC=C4
InChI
InChI=1S/C17H15N5O3/c1-19-14-13(15(24)20(2)17(19)25)21-9-8-12(23)22(16(21)18-14)10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3
InChIKey
QIIZANKKDFAIFI-UHFFFAOYSA-N
Compound name
9-benzyl-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,8-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.1175 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.12478 181.5
[M+Na]+ 360.10672 196.8
[M-H]- 336.11022 185.8
[M+NH4]+ 355.15132 192.7
[M+K]+ 376.08066 189.4
[M+H-H2O]+ 320.11476 170.7
[M+HCOO]- 382.11570 200.1
[M+CH3COO]- 396.13135 192.9
[M+Na-2H]- 358.09217 185.9
[M]+ 337.11695 188.2
[M]- 337.11805 188.2
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.