CID 3087408

Brn 5642718

Structural Information

Molecular Formula
C17H17N5O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N3CCC(=O)N(C3=N2)CC4=CC=CC=C4
InChI
InChI=1S/C17H17N5O3/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/h3-7H,8-10H2,1-2H3
InChIKey
UYCCVYKGJHZTLL-UHFFFAOYSA-N
Compound name
9-benzyl-1,3-dimethyl-6,7-dihydropurino[7,8-a]pyrimidine-2,4,8-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.13315 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.14043 182.9
[M+Na]+ 362.12237 196.3
[M-H]- 338.12587 186.4
[M+NH4]+ 357.16697 193.9
[M+K]+ 378.09631 189.3
[M+H-H2O]+ 322.13041 172.1
[M+HCOO]- 384.13135 198.8
[M+CH3COO]- 398.14700 193.4
[M+Na-2H]- 360.10782 185.4
[M]+ 339.13260 186.9
[M]- 339.13370 186.9
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.