PubChemLite - Piperazineethanol, 4-phenyl-, n-(7-trifluoromethoxy-4-quinolyl)anthranilate, dihydrochloride (C29H27F3N4O3)

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

InChI

InChI=1S/C29H27F3N4O3/c30-29(31,32)39-22-10-11-23-26(12-13-33-27(23)20-22)34-25-9-5-4-8-24(25)28(37)38-19-18-35-14-16-36(17-15-35)21-6-2-1-3-7-21/h1-13,20H,14-19H2,(H,33,34)

InChIKey

WUZZMDNESQIDNQ-UHFFFAOYSA-N

Compound name

2-(4-phenylpiperazin-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]+	537.21083	229.5
[M+Na]+	559.19277	232.6
[M-H]-	535.19627	233.1
[M+NH4]+	554.23737	229.3
[M+K]+	575.16671	224.6
[M+H-H2O]+	519.20081	211.7
[M+HCOO]-	581.20175	237.6
[M+CH3COO]-	595.21740	232.6
[M+Na-2H]-	557.17822	230.5
[M]+	536.20300	223.7
[M]-	536.20410	223.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.21083

229.5

[M+Na]+

559.19277

232.6

[M-H]-

535.19627

233.1

[M+NH4]+

554.23737

229.3

[M+K]+

575.16671

224.6

[M+H-H2O]+

519.20081

211.7

[M+HCOO]-

581.20175

237.6

[M+CH3COO]-

595.21740

232.6

[M+Na-2H]-

557.17822

230.5

[M]+

536.20300

223.7

[M]-

536.20410

223.7

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-trifluoromethoxy-4-quinolyl)anthranilate, dihydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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