CID 13362208

Sr 41172

Structural Information

Molecular Formula

C₁₉H₂₂ClN₃O₂

SMILES

CCCC(=O)OC1CCN(CC1)C2=NN=C(C=C2)C3=CC=CC=C3Cl

InChI

InChI=1S/C19H22ClN3O2/c1-2-5-19(24)25-14-10-12-23(13-11-14)18-9-8-17(21-22-18)15-6-3-4-7-16(15)20/h3-4,6-9,14H,2,5,10-13H2,1H3

InChIKey

WDNVGLUAUSKXKO-UHFFFAOYSA-N

Compound name

[1-[6-(2-chlorophenyl)pyridazin-3-yl]piperidin-4-yl] butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 359.14005 Da
Monoisotopic Mass: 3.9
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]+	360.14733	185.5
[M+Na]+	382.12927	200.7
[M+NH4]+	377.17387	192.5
[M+K]+	398.10321	192.1
[M-H]-	358.13277	190.0
[M+Na-2H]-	380.11472	194.0
[M]+	359.13950	189.2
[M]-	359.14060	189.2

Literature stripe

literature stripe

Patent stripe

patents stripe