PubChemLite - Brn 6256475 (C28H25F3N4O3S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1=CC=C(C=C1)N2CCN(CC2)C(=O)C3=CC=C(C=C3)NC4=C5C=CC(=CC5=NC=C4)C(F)(F)F

InChI

InChI=1S/C28H25F3N4O3S/c1-39(37,38)23-9-7-22(8-10-23)34-14-16-35(17-15-34)27(36)19-2-5-21(6-3-19)33-25-12-13-32-26-18-20(28(29,30)31)4-11-24(25)26/h2-13,18H,14-17H2,1H3,(H,32,33)

InChIKey

SJQGUIRFPZLYEX-UHFFFAOYSA-N

Compound name

[4-(4-methylsulfonylphenyl)piperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone

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]+	555.16728	230.5
[M+Na]+	577.14922	236.0
[M-H]-	553.15272	234.8
[M+NH4]+	572.19382	230.8
[M+K]+	593.12316	227.4
[M+H-H2O]+	537.15726	215.3
[M+HCOO]-	599.15820	233.6
[M+CH3COO]-	613.17385	234.1
[M+Na-2H]-	575.13467	231.7
[M]+	554.15945	225.7
[M]-	554.16055	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.16728

230.5

[M+Na]+

577.14922

236.0

[M-H]-

553.15272

234.8

[M+NH4]+

572.19382

230.8

[M+K]+

593.12316

227.4

[M+H-H2O]+

537.15726

215.3

[M+HCOO]-

599.15820

233.6

[M+CH3COO]-

613.17385

234.1

[M+Na-2H]-

575.13467

231.7

[M]+

554.15945

225.7

[M]-

554.16055

225.7

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

Brn 6256475

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe