CID 15767066

144740-59-0

Structural Information

Molecular Formula
C8H7F3N2O4S
SMILES
COC(=O)C1=C(N=C(C=C1)C(F)(F)F)S(=O)(=O)N
InChI
InChI=1S/C8H7F3N2O4S/c1-17-7(14)4-2-3-5(8(9,10)11)13-6(4)18(12,15)16/h2-3H,1H3,(H2,12,15,16)
InChIKey
NMNFYPVABNEKPU-UHFFFAOYSA-N
Compound name
methyl 2-sulfamoyl-6-(trifluoromethyl)pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

18
Patents

284.00787 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.015146 153.2
[M+Na]+ 306.997088 162.8
[M-H]- 283.000594 151.9
[M+NH4]+ 302.041693 167.6
[M+K]+ 322.971028 159.8
[M+H-H2O]+ 267.005130 144.4
[M+HCOO]- 329.006071 165.9
[M+CH3COO]- 343.021721 195.6
[M+Na-2H]- 304.982536 156.0
[M]+ 284.00732142 152.5
[M]- 284.00841858 152.5
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