CID 6410417

Schembl9311023

Structural Information

Molecular Formula

C₁₆H₁₆BrN₃

SMILES

CC1=CC(=CC=C1)C2=CCN(CC2)C3=NN=C(C=C3)Br

InChI

InChI=1S/C16H16BrN3/c1-12-3-2-4-14(11-12)13-7-9-20(10-8-13)16-6-5-15(17)18-19-16/h2-7,11H,8-10H2,1H3

InChIKey

VZFFLPIHWMGNKM-UHFFFAOYSA-N

Compound name

3-bromo-6-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]pyridazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 329.05276 Da
Monoisotopic Mass: 3.6
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]+	330.06004	168.5
[M+Na]+	352.04198	178.8
[M-H]-	328.04548	176.2
[M+NH4]+	347.08658	182.1
[M+K]+	368.01592	166.0
[M+H-H2O]+	312.05002	165.1
[M+HCOO]-	374.05096	184.4
[M+CH3COO]-	388.06661	180.6
[M+Na-2H]-	350.02743	174.7
[M]+	329.05221	184.2
[M]-	329.05331	184.2

Literature stripe

literature stripe

Patent stripe

patents stripe