CID 2825633

Oprea1_095084

Structural Information

Molecular Formula

C₂₀H₁₈N₄

SMILES

C1CCN(CC1)C2=NC3=C(C4=CC=CC=C4C5=CC=CC=C53)N=N2

InChI

InChI=1S/C20H18N4/c1-6-12-24(13-7-1)20-21-18-16-10-4-2-8-14(16)15-9-3-5-11-17(15)19(18)22-23-20/h2-5,8-11H,1,6-7,12-13H2

InChIKey

KMBPXSAMLPKUFU-UHFFFAOYSA-N

Compound name

3-piperidin-1-ylphenanthro[9,10-e][1,2,4]triazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 314.15314 Da
Monoisotopic Mass: 3.5
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]+	315.160416	176.0
[M+Na]+	337.142358	184.4
[M-H]-	313.145864	178.8
[M+NH4]+	332.186963	187.0
[M+K]+	353.116298	175.8
[M+H-H2O]+	297.150400	162.6
[M+HCOO]-	359.151341	188.5
[M+CH3COO]-	373.166991	184.5
[M+Na-2H]-	335.127806	185.0
[M]+	314.15259142	172.7
[M]-	314.15368858	172.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.