CID 900030

Brn 5436621

Structural Information

Molecular Formula
C15H13N3
SMILES
C1CC2=CC3=C(N2C1)C(=NC=N3)C4=CC=CC=C4
InChI
InChI=1S/C15H13N3/c1-2-5-11(6-3-1)14-15-13(16-10-17-14)9-12-7-4-8-18(12)15/h1-3,5-6,9-10H,4,7-8H2
InChIKey
MQMHUHBKPVPFLO-UHFFFAOYSA-N
Compound name
1-phenyl-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

235.11095 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.11823 151.6
[M+Na]+ 258.10017 162.3
[M-H]- 234.10367 157.0
[M+NH4]+ 253.14477 170.9
[M+K]+ 274.07411 156.7
[M+H-H2O]+ 218.10821 142.6
[M+HCOO]- 280.10915 172.9
[M+CH3COO]- 294.12480 164.6
[M+Na-2H]- 256.08562 157.2
[M]+ 235.11040 152.6
[M]- 235.11150 152.6
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

No patent data available for this compound.