PubChemLite - Piperazineethanol, 4-phenyl-, n-(7-trifluoromethyl-4-quinolyl)anthranilate, dihydrochloride (C29H27F3N4O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H27F3N4O2/c30-29(31,32)21-10-11-23-26(12-13-33-27(23)20-21)34-25-9-5-4-8-24(25)28(37)38-19-18-35-14-16-36(17-15-35)22-6-2-1-3-7-22/h1-13,20H,14-19H2,(H,33,34)

InChIKey

DCBMRRIKIZOMGP-UHFFFAOYSA-N

Compound name

2-(4-phenylpiperazin-1-yl)ethyl 2-[[7-(trifluoromethyl)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]+	521.21588	227.4
[M+Na]+	543.19782	230.7
[M-H]-	519.20132	230.9
[M+NH4]+	538.24242	227.9
[M+K]+	559.17176	221.8
[M+H-H2O]+	503.20586	209.7
[M+HCOO]-	565.20680	235.3
[M+CH3COO]-	579.22245	230.6
[M+Na-2H]-	541.18327	228.1
[M]+	520.20805	220.2
[M]-	520.20915	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.21588

227.4

[M+Na]+

543.19782

230.7

[M-H]-

519.20132

230.9

[M+NH4]+

538.24242

227.9

[M+K]+

559.17176

221.8

[M+H-H2O]+

503.20586

209.7

[M+HCOO]-

565.20680

235.3

[M+CH3COO]-

579.22245

230.6

[M+Na-2H]-

541.18327

228.1

[M]+

520.20805

220.2

[M]-

520.20915

220.2

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

Piperazineethanol, 4-phenyl-, n-(7-trifluoromethyl-4-quinolyl)anthranilate, dihydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe