CID 749803

6h-pyrimido(4,5-b)pyrrolizine-9-carbonitrile, 7,8-dihydro-4-phenyl-

Structural Information

Molecular Formula
C16H12N4
SMILES
C1CC2=C(C3=C(N2C1)C(=NC=N3)C4=CC=CC=C4)C#N
InChI
InChI=1S/C16H12N4/c17-9-12-13-7-4-8-20(13)16-14(18-10-19-15(12)16)11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-8H2
InChIKey
KJIQKNBQPQRXBT-UHFFFAOYSA-N
Compound name
1-phenyl-7,8-dihydro-6H-pyrimido[4,5-b]pyrrolizine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

260.1062 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.113476 160.5
[M+Na]+ 283.095418 173.6
[M-H]- 259.098924 163.4
[M+NH4]+ 278.140023 176.4
[M+K]+ 299.069358 164.1
[M+H-H2O]+ 243.103460 144.3
[M+HCOO]- 305.104401 177.3
[M+CH3COO]- 319.120051 171.0
[M+Na-2H]- 281.080866 164.0
[M]+ 260.10565142 156.3
[M]- 260.10674858 156.3
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.