CID 3022102

Sr 42488

Structural Information

Molecular Formula

C₁₅H₁₄ClN₃O

SMILES

C1CN(CCC1=O)C2=NN=C(C=C2)C3=CC=CC=C3Cl

InChI

InChI=1S/C15H14ClN3O/c16-13-4-2-1-3-12(13)14-5-6-15(18-17-14)19-9-7-11(20)8-10-19/h1-6H,7-10H2

InChIKey

VXTQJXMVOOXHSK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 287.08255 Da
Monoisotopic Mass: 2.0
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]+	288.089826	165.7
[M+Na]+	310.071768	173.7
[M-H]-	286.075274	170.4
[M+NH4]+	305.116373	177.3
[M+K]+	326.045708	167.1
[M+H-H2O]+	270.079810	154.7
[M+HCOO]-	332.080751	178.1
[M+CH3COO]-	346.096401	175.7
[M+Na-2H]-	308.057216	169.7
[M]+	287.08200142	163.4
[M]-	287.08309858	163.4

Literature stripe

literature stripe

Patent stripe

patents stripe