PubChemLite - 55300-23-7 (C29H27F3N4O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H27F3N4O2S/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

ZSHCWNWXGBPSSN-UHFFFAOYSA-N

Compound name

2-(4-phenylpiperazin-1-yl)ethyl 2-[[7-(trifluoromethylsulfanyl)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]+	553.18794	229.1
[M+Na]+	575.16988	232.9
[M-H]-	551.17338	232.4
[M+NH4]+	570.21448	229.3
[M+K]+	591.14382	223.5
[M+H-H2O]+	535.17792	212.9
[M+HCOO]-	597.17886	233.1
[M+CH3COO]-	611.19451	232.1
[M+Na-2H]-	573.15533	229.1
[M]+	552.18011	224.7
[M]-	552.18121	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.18794

229.1

[M+Na]+

575.16988

232.9

[M-H]-

551.17338

232.4

[M+NH4]+

570.21448

229.3

[M+K]+

591.14382

223.5

[M+H-H2O]+

535.17792

212.9

[M+HCOO]-

597.17886

233.1

[M+CH3COO]-

611.19451

232.1

[M+Na-2H]-

573.15533

229.1

[M]+

552.18011

224.7

[M]-

552.18121

224.7

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

55300-23-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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