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	191.1
[M+Na]+	457.01892	204.1
[M-H]-	433.02242	190.0
[M+NH4]+	452.06352	193.0
[M+K]+	472.99286	195.9
[M+H-H2O]+	417.02696	173.7
[M+HCOO]-	479.02790	193.3
[M+CH3COO]-	493.04355	197.1
[M+Na-2H]-	455.00437	190.5
[M]+	434.02915	189.7
[M]-	434.03025	189.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.03698

191.1

[M+Na]+

457.01892

204.1

[M-H]-

433.02242

190.0

[M+NH4]+

452.06352

193.0

[M+K]+

472.99286

195.9

[M+H-H2O]+

417.02696

173.7

[M+HCOO]-

479.02790

193.3

[M+CH3COO]-

493.04355

197.1

[M+Na-2H]-

455.00437

190.5

[M]+

434.02915

189.7

[M]-

434.03025

189.7

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

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