PubChemLite - Braf inhibitor (C22H18F2N4O3S)

Structural Information

Molecular Formula

SMILES

CC(C)S(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)C4=CN=CC=C4)F

InChI

InChI=1S/C22H18F2N4O3S/c1-12(2)32(30,31)28-18-6-5-17(23)19(20(18)24)21(29)16-11-27-22-15(16)8-14(10-26-22)13-4-3-7-25-9-13/h3-12,28H,1-2H3,(H,26,27)

InChIKey

SUNCACOTKLUNHD-UHFFFAOYSA-N

Compound name

N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-2-sulfonamide

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]+	457.11406	204.8
[M+Na]+	479.09600	214.7
[M-H]-	455.09950	209.2
[M+NH4]+	474.14060	211.6
[M+K]+	495.06994	206.8
[M+H-H2O]+	439.10404	194.0
[M+HCOO]-	501.10498	215.6
[M+CH3COO]-	515.12063	212.7
[M+Na-2H]-	477.08145	205.1
[M]+	456.10623	207.0
[M]-	456.10733	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.11406

204.8

[M+Na]+

479.09600

214.7

[M-H]-

455.09950

209.2

[M+NH4]+

474.14060

211.6

[M+K]+

495.06994

206.8

[M+H-H2O]+

439.10404

194.0

[M+HCOO]-

501.10498

215.6

[M+CH3COO]-

515.12063

212.7

[M+Na-2H]-

477.08145

205.1

[M]+

456.10623

207.0

[M]-

456.10733

207.0

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

Braf inhibitor

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe