CID 139594120

Fluopicolid m-11/12b

Structural Information

Molecular Formula
C7H4F3NO6S
SMILES
C1=C(C(=O)NC(=C1S(=O)(=O)O)C(=O)O)C(F)(F)F
InChI
InChI=1S/C7H4F3NO6S/c8-7(9,10)2-1-3(18(15,16)17)4(6(13)14)11-5(2)12/h1H,(H,11,12)(H,13,14)(H,15,16,17)
InChIKey
ABPVVEHHRRWMMJ-UHFFFAOYSA-N
Compound name
6-oxo-3-sulfo-5-(trifluoromethyl)-1H-pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

286.97113 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.97841 149.4
[M+Na]+ 309.96035 159.3
[M-H]- 285.96385 144.7
[M+NH4]+ 305.00495 161.9
[M+K]+ 325.93429 155.1
[M+H-H2O]+ 269.96839 141.8
[M+HCOO]- 331.96933 158.0
[M+CH3COO]- 345.98498 186.8
[M+Na-2H]- 307.94580 151.8
[M]+ 286.97058 147.1
[M]- 286.97168 147.1
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

No patent data available for this compound.