PubChemLite - Piperazineethanol, 4-(3-chlorophenyl)-, n-(7-trifluoromethoxy-4-quinolyl)anthranilate, dihydrochloride (C29H26ClF3N4O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCOC(=O)C2=CC=CC=C2NC3=C4C=CC(=CC4=NC=C3)OC(F)(F)F)C5=CC(=CC=C5)Cl

InChI

InChI=1S/C29H26ClF3N4O3/c30-20-4-3-5-21(18-20)37-14-12-36(13-15-37)16-17-39-28(38)24-6-1-2-7-25(24)35-26-10-11-34-27-19-22(8-9-23(26)27)40-29(31,32)33/h1-11,18-19H,12-17H2,(H,34,35)

InChIKey

UBGZPFWTPNLWKB-UHFFFAOYSA-N

Compound name

2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethoxy)quinolin-4-yl]amino]benzoate

Related CIDs

2D Structure

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]+	571.17183	234.9
[M+Na]+	593.15377	239.6
[M-H]-	569.15727	238.7
[M+NH4]+	588.19837	234.7
[M+K]+	609.12771	230.8
[M+H-H2O]+	553.16181	217.4
[M+HCOO]-	615.16275	238.6
[M+CH3COO]-	629.17840	238.0
[M+Na-2H]-	591.13922	234.9
[M]+	570.16400	232.4
[M]-	570.16510	232.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.17183

234.9

[M+Na]+

593.15377

239.6

[M-H]-

569.15727

238.7

[M+NH4]+

588.19837

234.7

[M+K]+

609.12771

230.8

[M+H-H2O]+

553.16181

217.4

[M+HCOO]-

615.16275

238.6

[M+CH3COO]-

629.17840

238.0

[M+Na-2H]-

591.13922

234.9

[M]+

570.16400

232.4

[M]-

570.16510

232.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Piperazineethanol, 4-(3-chlorophenyl)-, n-(7-trifluoromethoxy-4-quinolyl)anthranilate, dihydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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