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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	236.118226	151.6
[M+Na]+	258.100168	162.3
[M-H]-	234.103674	157.0
[M+NH4]+	253.144773	170.9
[M+K]+	274.074108	156.7
[M+H-H2O]+	218.108210	142.6
[M+HCOO]-	280.109151	172.9
[M+CH3COO]-	294.124801	164.6
[M+Na-2H]-	256.085616	157.2
[M]+	235.11040142	152.6
[M]-	235.11149858	152.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.