CID 3078591

Brn 4487266

Structural Information

Molecular Formula

C₁₆H₁₉N₃

SMILES

CN1CCN2CC3=CC=CC=C3N4C=CC=C4C2C1

InChI

InChI=1S/C16H19N3/c1-17-9-10-18-11-13-5-2-3-6-14(13)19-8-4-7-15(19)16(18)12-17/h2-8,16H,9-12H2,1H3

InChIKey

CTKSMRBGSDARQC-UHFFFAOYSA-N

Compound name

9-methyl-2,9,12-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,14,16-pentaene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 253.1579 Da
Monoisotopic Mass: 1.6
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]+	254.165176	159.1
[M+Na]+	276.147118	167.0
[M-H]-	252.150624	162.5
[M+NH4]+	271.191723	176.2
[M+K]+	292.121058	163.8
[M+H-H2O]+	236.155160	150.4
[M+HCOO]-	298.156101	173.2
[M+CH3COO]-	312.171751	169.5
[M+Na-2H]-	274.132566	163.7
[M]+	253.15735142	154.1
[M]-	253.15844858	154.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.