CID 6410416

Schembl8760968

Structural Information

Molecular Formula

C₁₆H₁₆ClN₃

SMILES

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

InChI

InChI=1S/C16H16ClN3/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

ZFEMBLOGBQVWKR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 37
Patents: 285.10327 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]+	286.11055	166.4
[M+Na]+	308.09249	174.9
[M-H]-	284.09599	171.3
[M+NH4]+	303.13709	178.4
[M+K]+	324.06643	167.8
[M+H-H2O]+	268.10053	155.4
[M+HCOO]-	330.10147	179.5
[M+CH3COO]-	344.11712	176.7
[M+Na-2H]-	306.07794	171.0
[M]+	285.10272	165.2
[M]-	285.10382	165.2

Literature stripe

literature stripe

Patent stripe

patents stripe