CID 455391

Chembl267974

Structural Information

Molecular Formula

C₂₁H₂₄N₄O

SMILES

CCNC1=CC=CC=C1N2CCN(CC2)C(=O)C3=CC4=CC=CC=C4N3

InChI

InChI=1S/C21H24N4O/c1-2-22-18-9-5-6-10-20(18)24-11-13-25(14-12-24)21(26)19-15-16-7-3-4-8-17(16)23-19/h3-10,15,22-23H,2,11-14H2,1H3

InChIKey

LRPXCPVJVMDJBM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 348.195 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]+	349.20228	183.8
[M+Na]+	371.18422	189.1
[M-H]-	347.18772	188.6
[M+NH4]+	366.22882	194.0
[M+K]+	387.15816	181.8
[M+H-H2O]+	331.19226	172.6
[M+HCOO]-	393.19320	199.6
[M+CH3COO]-	407.20885	192.0
[M+Na-2H]-	369.16967	185.6
[M]+	348.19445	179.5
[M]-	348.19555	179.5

Literature stripe

literature stripe

Patent stripe

patents stripe