CID 65975

Trelibet

Structural Information

Molecular Formula

C₁₇H₁₉N₃O

SMILES

C1CN(CCN1CC2=CC=CC=C2)C(=O)C3=CC=CC=N3

InChI

InChI=1S/C17H19N3O/c21-17(16-8-4-5-9-18-16)20-12-10-19(11-13-20)14-15-6-2-1-3-7-15/h1-9H,10-14H2

InChIKey

TZFUBYYADABEAV-UHFFFAOYSA-N

Compound name

(4-benzylpiperazin-1-yl)-pyridin-2-ylmethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 1226
Patents: 281.1528 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]+	282.16008	167.7
[M+Na]+	304.14202	172.1
[M-H]-	280.14552	171.9
[M+NH4]+	299.18662	178.2
[M+K]+	320.11596	167.0
[M+H-H2O]+	264.15006	156.0
[M+HCOO]-	326.15100	183.3
[M+CH3COO]-	340.16665	176.6
[M+Na-2H]-	302.12747	171.7
[M]+	281.15225	162.5
[M]-	281.15335	162.5

Literature stripe

literature stripe

Patent stripe

patents stripe