PubChemLite - Flucarbazone (C12H11F3N4O6S)

Structural Information

Molecular Formula

C₁₂H₁₁F₃N₄O₆S

SMILES

CN1C(=NN(C1=O)C(=O)NS(=O)(=O)C2=CC=CC=C2OC(F)(F)F)OC

InChI

InChI=1S/C12H11F3N4O6S/c1-18-10(24-2)16-19(11(18)21)9(20)17-26(22,23)8-6-4-3-5-7(8)25-12(13,14)15/h3-6H,1-2H3,(H,17,20)

InChIKey

GINFBXXYGUODAT-UHFFFAOYSA-N

Compound name

3-methoxy-4-methyl-5-oxo-N-[2-(trifluoromethoxy)phenyl]sulfonyl-1,2,4-triazole-1-carboxamide

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]+	397.04241	184.7
[M+Na]+	419.02435	190.1
[M+NH4]+	414.06895	184.7
[M+K]+	434.99829	189.5
[M-H]-	395.02785	178.2
[M+Na-2H]-	417.00980	185.4
[M]+	396.03458	183.2
[M]-	396.03568	183.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.04241

184.7

[M+Na]+

419.02435

190.1

[M+NH4]+

414.06895

184.7

[M+K]+

434.99829

189.5

[M-H]-

395.02785

178.2

[M+Na-2H]-

417.00980

185.4

[M]+

396.03458

183.2

[M]-

396.03568

183.2

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

Flucarbazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe