PubChemLite - Jnj-26070109 (C23H17BrF2N4O3S)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=C(C=C(C=C1)F)F)NC(=O)C2=C(C=C(C=C2)Br)NS(=O)(=O)C3=CC=CC4=NC=CN=C43

InChI

InChI=1S/C23H17BrF2N4O3S/c1-13(16-8-6-15(25)12-18(16)26)29-23(31)17-7-5-14(24)11-20(17)30-34(32,33)21-4-2-3-19-22(21)28-10-9-27-19/h2-13,30H,1H3,(H,29,31)/t13-/m1/s1

InChIKey

TZKCPFFVWLRNRZ-CYBMUJFWSA-N

Compound name

4-bromo-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(quinoxalin-5-ylsulfonylamino)benzamide

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]+	547.02458	201.2
[M+Na]+	569.00652	204.0
[M+NH4]+	564.05112	202.3
[M+K]+	584.98046	202.6
[M-H]-	545.01002	202.0
[M+Na-2H]-	566.99197	205.7
[M]+	546.01675	200.9
[M]-	546.01785	200.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.02458

201.2

[M+Na]+

569.00652

204.0

[M+NH4]+

564.05112

202.3

[M+K]+

584.98046

202.6

[M-H]-

545.01002

202.0

[M+Na-2H]-

566.99197

205.7

[M]+

546.01675

200.9

[M]-

546.01785

200.9

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

Jnj-26070109

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe