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]+ 261.11348 160.5
[M+Na]+ 283.09542 173.6
[M-H]- 259.09892 163.4
[M+NH4]+ 278.14002 176.4
[M+K]+ 299.06936 164.1
[M+H-H2O]+ 243.10346 144.3
[M+HCOO]- 305.10440 177.3
[M+CH3COO]- 319.12005 171.0
[M+Na-2H]- 281.08087 164.0
[M]+ 260.10565 156.3
[M]- 260.10675 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.