PubChemLite - Resmetirom (C17H12Cl2N6O4)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC(=NNC1=O)OC2=C(C=C(C=C2Cl)N3C(=O)NC(=O)C(=N3)C#N)Cl

InChI

InChI=1S/C17H12Cl2N6O4/c1-7(2)9-5-13(22-23-15(9)26)29-14-10(18)3-8(4-11(14)19)25-17(28)21-16(27)12(6-20)24-25/h3-5,7H,1-2H3,(H,23,26)(H,21,27,28)

InChIKey

FDBYIYFVSAHJLY-UHFFFAOYSA-N

Compound name

2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

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]+	435.03698	192.3
[M+Na]+	457.01892	208.3
[M+NH4]+	452.06352	192.6
[M+K]+	472.99286	199.5
[M-H]-	433.02242	186.6
[M+Na-2H]-	455.00437	196.1
[M]+	434.02915	192.6
[M]-	434.03025	192.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.03698

192.3

[M+Na]+

457.01892

208.3

[M+NH4]+

452.06352

192.6

[M+K]+

472.99286

199.5

[M-H]-

433.02242

186.6

[M+Na-2H]-

455.00437

196.1

[M]+

434.02915

192.6

[M]-

434.03025

192.6

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

Resmetirom

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe