CID 50980

Flucythrinate

Structural Information

Molecular Formula
C26H23F2NO4
SMILES
CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3
InChI
InChI=1S/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3
InChIKey
GBIHOLCMZGAKNG-UHFFFAOYSA-N
Compound name
[cyano-(3-phenoxyphenyl)methyl] 2-[4-(difluoromethoxy)phenyl]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

32
References

24614
Patents

451.15952 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.16680 207.1
[M+Na]+ 474.14874 217.8
[M+NH4]+ 469.19334 208.3
[M+K]+ 490.12268 208.0
[M-H]- 450.15224 201.2
[M+Na-2H]- 472.13419 210.3
[M]+ 451.15897 206.0
[M]- 451.16007 206.0
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