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 163.7
[M+Na]+ 283.09542 178.3
[M+NH4]+ 278.14002 169.3
[M+K]+ 299.06936 169.9
[M-H]- 259.09892 159.9
[M+Na-2H]- 281.08087 168.2
[M]+ 260.10565 164.0
[M]- 260.10675 164.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

No patent data available for this compound.