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
5
Annotation Hits

29
References

7371
Patents

414.08273 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.090006 193.3
[M+Na]+ 437.071948 201.6
[M-H]- 413.075454 200.0
[M+NH4]+ 432.116553 202.8
[M+K]+ 453.045888 197.2
[M+H-H2O]+ 397.079990 181.4
[M+HCOO]- 459.080931 209.6
[M+CH3COO]- 473.096581 224.2
[M+Na-2H]- 435.057396 195.7
[M]+ 414.08218142 192.2
[M]- 414.08327858 192.2
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