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
8
Annotation Hits

24
References

4805
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 210.8
[M+Na]+ 474.14874 216.4
[M-H]- 450.15224 214.4
[M+NH4]+ 469.19334 216.8
[M+K]+ 490.12268 210.3
[M+H-H2O]+ 434.15678 192.5
[M+HCOO]- 496.15772 222.8
[M+CH3COO]- 510.17337 239.8
[M+Na-2H]- 472.13419 205.9
[M]+ 451.15897 205.8
[M]- 451.16007 205.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.