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	181.3
[M+Na]+	419.02435	191.7
[M-H]-	395.02785	182.0
[M+NH4]+	414.06895	190.5
[M+K]+	434.99829	188.5
[M+H-H2O]+	379.03239	171.2
[M+HCOO]-	441.03333	193.6
[M+CH3COO]-	455.04898	215.0
[M+Na-2H]-	417.00980	183.2
[M]+	396.03458	185.3
[M]-	396.03568	185.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.04241

181.3

[M+Na]+

419.02435

191.7

[M-H]-

395.02785

182.0

[M+NH4]+

414.06895

190.5

[M+K]+

434.99829

188.5

[M+H-H2O]+

379.03239

171.2

[M+HCOO]-

441.03333

193.6

[M+CH3COO]-

455.04898

215.0

[M+Na-2H]-

417.00980

183.2

[M]+

396.03458

185.3

[M]-

396.03568

185.3

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