CID 6437849

Bm 15766

Structural Information

Molecular Formula

C₂₂H₂₅ClN₂O₂

SMILES

C1CN(CCN1CCC2=CC=C(C=C2)C(=O)O)C/C=C/C3=CC=C(C=C3)Cl

InChI

InChI=1S/C22H25ClN2O2/c23-21-9-5-18(6-10-21)2-1-12-24-14-16-25(17-15-24)13-11-19-3-7-20(8-4-19)22(26)27/h1-10H,11-17H2,(H,26,27)/b2-1+

InChIKey

YQIGCNRBMYEJID-OWOJBTEDSA-N

Compound name

4-[2-[4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazin-1-yl]ethyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 40
References: 21
Patents: 384.16046 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]+	385.167736	193.7
[M+Na]+	407.149678	198.1
[M-H]-	383.153184	197.5
[M+NH4]+	402.194283	201.9
[M+K]+	423.123618	190.0
[M+H-H2O]+	367.157720	182.9
[M+HCOO]-	429.158661	203.1
[M+CH3COO]-	443.174311	215.5
[M+Na-2H]-	405.135126	192.6
[M]+	384.15991142	191.7
[M]-	384.16100858	191.7

Literature stripe

literature stripe

Patent stripe

patents stripe