CID 3070500

Brn 5621920

Structural Information

Molecular Formula

C₁₈H₂₃N₅O

SMILES

C1CN(CCN1CCC(=O)NC2=CC=C(C=C2)N)C3=CC=CC=N3

InChI

InChI=1S/C18H23N5O/c19-15-4-6-16(7-5-15)21-18(24)8-10-22-11-13-23(14-12-22)17-3-1-2-9-20-17/h1-7,9H,8,10-14,19H2,(H,21,24)

InChIKey

ILTAXXSQZASXBD-UHFFFAOYSA-N

Compound name

N-(4-aminophenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 325.19025 Da
Monoisotopic Mass: 1.2
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]+	326.19753	178.4
[M+Na]+	348.17947	181.5
[M-H]-	324.18297	182.3
[M+NH4]+	343.22407	186.4
[M+K]+	364.15341	175.9
[M+H-H2O]+	308.18751	166.4
[M+HCOO]-	370.18845	195.2
[M+CH3COO]-	384.20410	186.0
[M+Na-2H]-	346.16492	181.7
[M]+	325.18970	171.9
[M]-	325.19080	171.9

Literature stripe

literature stripe

Patent stripe

patents stripe