PubChemLite - 69847-93-4 (C30H26F6N4O2S2)

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)SC(F)(F)F

InChI

InChI=1S/C30H26F6N4O2S2/c31-29(32,33)43-21-5-3-4-20(18-21)40-14-12-39(13-15-40)16-17-42-28(41)24-6-1-2-7-25(24)38-26-10-11-37-27-19-22(8-9-23(26)27)44-30(34,35)36/h1-11,18-19H,12-17H2,(H,37,38)

InChIKey

LPHRGJNQGFMZDE-UHFFFAOYSA-N

Compound name

2-[4-[3-(trifluoromethylsulfanyl)phenyl]piperazin-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]+	653.14742	242.1
[M+Na]+	675.12936	246.7
[M-H]-	651.13286	240.9
[M+NH4]+	670.17396	239.2
[M+K]+	691.10330	235.8
[M+H-H2O]+	635.13740	225.1
[M+HCOO]-	697.13834	236.9
[M+CH3COO]-	711.15399	242.7
[M+Na-2H]-	673.11481	241.1
[M]+	652.13959	236.3
[M]-	652.14069	236.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.14742

242.1

[M+Na]+

675.12936

246.7

[M-H]-

651.13286

240.9

[M+NH4]+

670.17396

239.2

[M+K]+

691.10330

235.8

[M+H-H2O]+

635.13740

225.1

[M+HCOO]-

697.13834

236.9

[M+CH3COO]-

711.15399

242.7

[M+Na-2H]-

673.11481

241.1

[M]+

652.13959

236.3

[M]-

652.14069

236.3

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

69847-93-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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