PubChemLite - Ponazuril (C18H14F3N3O6S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)N2C(=O)NC(=O)N(C2=O)C)OC3=CC=C(C=C3)S(=O)(=O)C(F)(F)F

InChI

InChI=1S/C18H14F3N3O6S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)30-12-4-6-13(7-5-12)31(28,29)18(19,20)21/h3-9H,1-2H3,(H,22,25,26)

InChIKey

VBUNOIXRZNJNAD-UHFFFAOYSA-N

Compound name

1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione

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]+	458.06282	204.3
[M+Na]+	480.04476	214.8
[M+NH4]+	475.08936	204.7
[M+K]+	496.01870	209.8
[M-H]-	456.04826	200.6
[M+Na-2H]-	478.03021	208.0
[M]+	457.05499	204.8
[M]-	457.05609	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.06282

204.3

[M+Na]+

480.04476

214.8

[M+NH4]+

475.08936

204.7

[M+K]+

496.01870

209.8

[M-H]-

456.04826

200.6

[M+Na-2H]-

478.03021

208.0

[M]+

457.05499

204.8

[M]-

457.05609

204.8

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

Ponazuril

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe