CID 100975560

In-ky374

Structural Information

Molecular Formula
C7H5F3N2O4S
SMILES
C1=CC(=NC(=C1C(=O)O)S(=O)(=O)N)C(F)(F)F
InChI
InChI=1S/C7H5F3N2O4S/c8-7(9,10)4-2-1-3(6(13)14)5(12-4)17(11,15)16/h1-2H,(H,13,14)(H2,11,15,16)
InChIKey
DAVRJBBJOCJKTG-UHFFFAOYSA-N
Compound name
2-sulfamoyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1
Patents

269.99222 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.999496 148.7
[M+Na]+ 292.981438 158.1
[M-H]- 268.984944 146.0
[M+NH4]+ 288.026043 162.7
[M+K]+ 308.955378 154.4
[M+H-H2O]+ 252.989480 140.3
[M+HCOO]- 314.990421 160.1
[M+CH3COO]- 329.006071 190.9
[M+Na-2H]- 290.966886 151.5
[M]+ 269.99167142 145.8
[M]- 269.99276858 145.8
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