CID 455390

Chembl268880

Structural Information

Molecular Formula

C₂₁H₂₃N₃O₂

SMILES

CCOC1=CC=CC=C1N2CCN(CC2)C(=O)C3=CC4=CC=CC=C4N3

InChI

InChI=1S/C21H23N3O2/c1-2-26-20-10-6-5-9-19(20)23-11-13-24(14-12-23)21(25)18-15-16-7-3-4-8-17(16)22-18/h3-10,15,22H,2,11-14H2,1H3

InChIKey

DFUQBAUJUIJXHL-UHFFFAOYSA-N

Compound name

[4-(2-ethoxyphenyl)piperazin-1-yl]-(1H-indol-2-yl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 349.17902 Da
Monoisotopic Mass: 3.8
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]+	350.18630	184.6
[M+Na]+	372.16824	190.6
[M-H]-	348.17174	189.4
[M+NH4]+	367.21284	194.9
[M+K]+	388.14218	183.9
[M+H-H2O]+	332.17628	173.4
[M+HCOO]-	394.17722	199.4
[M+CH3COO]-	408.19287	193.0
[M+Na-2H]-	370.15369	185.5
[M]+	349.17847	182.2
[M]-	349.17957	182.2

Literature stripe

literature stripe

Patent stripe

patents stripe