CID 667603

124444-91-3

Structural Information

Molecular Formula

C₁₈H₁₉N₃O₂

SMILES

CC(=O)C1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CN=CC=C3

InChI

InChI=1S/C18H19N3O2/c1-14(22)15-4-6-17(7-5-15)20-9-11-21(12-10-20)18(23)16-3-2-8-19-13-16/h2-8,13H,9-12H2,1H3

InChIKey

BJCDTOAABAWUHW-UHFFFAOYSA-N

Compound name

1-[4-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 5
Patents: 309.14774 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]+	310.15502	174.0
[M+Na]+	332.13696	178.7
[M-H]-	308.14046	178.6
[M+NH4]+	327.18156	183.4
[M+K]+	348.11090	174.0
[M+H-H2O]+	292.14500	162.5
[M+HCOO]-	354.14594	188.6
[M+CH3COO]-	368.16159	205.0
[M+Na-2H]-	330.12241	175.8
[M]+	309.14719	169.8
[M]-	309.14829	169.8

Literature stripe

literature stripe

Patent stripe

patents stripe