CID 135463984

Brn 5446798

Structural Information

Molecular Formula
C16H13N3O2
SMILES
C1CC2=C3C(=C(N2C1)C(=O)C4=CC=CC=C4)N=CNC3=O
InChI
InChI=1S/C16H13N3O2/c20-15(10-5-2-1-3-6-10)14-13-12(16(21)18-9-17-13)11-7-4-8-19(11)14/h1-3,5-6,9H,4,7-8H2,(H,17,18,21)
InChIKey
ZWBYDLOAEFFZJQ-UHFFFAOYSA-N
Compound name
5-benzoyl-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.10077 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.10805 162.2
[M+Na]+ 302.08999 172.6
[M-H]- 278.09349 166.8
[M+NH4]+ 297.13459 178.9
[M+K]+ 318.06393 166.6
[M+H-H2O]+ 262.09803 153.8
[M+HCOO]- 324.09897 181.2
[M+CH3COO]- 338.11462 174.0
[M+Na-2H]- 300.07544 165.2
[M]+ 279.10022 162.9
[M]- 279.10132 162.9
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.