PubChemLite - Ono-7579 (C24H18ClF3N6O4S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1=C(C=C(C=C1)C(F)(F)F)NC(=O)NC2=CN=C(N=C2)OC3=CC=C(C=C3)C4=C(N=CC(=C4)Cl)N

InChI

InChI=1S/C24H18ClF3N6O4S/c1-39(36,37)20-7-4-14(24(26,27)28)8-19(20)34-22(35)33-16-11-31-23(32-12-16)38-17-5-2-13(3-6-17)18-9-15(25)10-30-21(18)29/h2-12H,1H3,(H2,29,30)(H2,33,34,35)

InChIKey

GYPOVJZOMXEUDO-UHFFFAOYSA-N

Compound name

1-[2-[4-(2-amino-5-chloropyridin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea

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]+	579.08238	218.6
[M+Na]+	601.06432	228.2
[M+NH4]+	596.10892	219.8
[M+K]+	617.03826	222.6
[M-H]-	577.06782	219.6
[M+Na-2H]-	599.04977	226.1
[M]+	578.07455	220.5
[M]-	578.07565	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.08238

218.6

[M+Na]+

601.06432

228.2

[M+NH4]+

596.10892

219.8

[M+K]+

617.03826

222.6

[M-H]-

577.06782

219.6

[M+Na-2H]-

599.04977

226.1

[M]+

578.07455

220.5

[M]-

578.07565

220.5

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

Ono-7579

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe