CID 48229

Talniflumate

Structural Information

Molecular Formula
C21H13F3N2O4
SMILES
C1=CC=C2C(=C1)C(OC2=O)OC(=O)C3=C(N=CC=C3)NC4=CC=CC(=C4)C(F)(F)F
InChI
InChI=1S/C21H13F3N2O4/c22-21(23,24)12-5-3-6-13(11-12)26-17-16(9-4-10-25-17)19(28)30-20-15-8-2-1-7-14(15)18(27)29-20/h1-11,20H,(H,25,26)
InChIKey
ANMLJLFWUCQGKZ-UHFFFAOYSA-N
Compound name
(3-oxo-1H-2-benzofuran-1-yl) 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

29
References

7195
Patents

414.08273 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.09001 194.9
[M+Na]+ 437.07195 205.0
[M+NH4]+ 432.11655 198.8
[M+K]+ 453.04589 201.2
[M-H]- 413.07545 196.0
[M+Na-2H]- 435.05740 199.6
[M]+ 414.08218 196.4
[M]- 414.08328 196.4
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