PubChemLite - Troriluzole (C15H16F3N5O4S)

Structural Information

Molecular Formula

SMILES

CN(CC(=O)NC1=NC2=C(S1)C=C(C=C2)OC(F)(F)F)C(=O)CNC(=O)CN

InChI

InChI=1S/C15H16F3N5O4S/c1-23(13(26)6-20-11(24)5-19)7-12(25)22-14-21-9-3-2-8(4-10(9)28-14)27-15(16,17)18/h2-4H,5-7,19H2,1H3,(H,20,24)(H,21,22,25)

InChIKey

YBZSGIWIPOUSHY-UHFFFAOYSA-N

Compound name

2-amino-N-[2-[methyl-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]amino]-2-oxoethyl]acetamide

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]+	420.09480	181.4
[M+Na]+	442.07674	183.1
[M+NH4]+	437.12134	182.6
[M+K]+	458.05068	182.6
[M-H]-	418.08024	176.7
[M+Na-2H]-	440.06219	181.6
[M]+	419.08697	179.7
[M]-	419.08807	179.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.09480

181.4

[M+Na]+

442.07674

183.1

[M+NH4]+

437.12134

182.6

[M+K]+

458.05068

182.6

[M-H]-

418.08024

176.7

[M+Na-2H]-

440.06219

181.6

[M]+

419.08697

179.7

[M]-

419.08807

179.7

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

Troriluzole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe