CID 3081367

Flucarbazone

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

compound 2d structure
7
Annotation Hits

4
References

22312
Patents

396.03513 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.042406 181.3
[M+Na]+ 419.024348 191.7
[M-H]- 395.027854 182.0
[M+NH4]+ 414.068953 190.5
[M+K]+ 434.998288 188.5
[M+H-H2O]+ 379.032390 171.2
[M+HCOO]- 441.033331 193.6
[M+CH3COO]- 455.048981 215.0
[M+Na-2H]- 417.009796 183.2
[M]+ 396.03458142 185.3
[M]- 396.03567858 185.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe