PubChemLite - Tfmeopo-cf2-2tft (C28H18F8O2)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C=C1)C2=CC(=C(C=C2)C3=CC(=C(C(=C3)F)C(OC4=CC=C(C=C4)OC(F)(F)F)(F)F)F)F

InChI

InChI=1S/C28H18F8O2/c1-2-16-3-5-17(6-4-16)18-7-12-22(23(29)13-18)19-14-24(30)26(25(31)15-19)27(32,33)37-20-8-10-21(11-9-20)38-28(34,35)36/h3-15H,2H2,1H3

InChIKey

NKYQEMZRHFFATN-UHFFFAOYSA-N

Compound name

2-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-5-[4-(4-ethylphenyl)-2-fluorophenyl]-1,3-difluorobenzene

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	539.12518	230.1
[M+Na]+	561.10712	240.5
[M-H]-	537.11062	232.9
[M+NH4]+	556.15172	235.0
[M+K]+	577.08106	231.4
[M+H-H2O]+	521.11516	211.6
[M+HCOO]-	583.11610	239.7
[M+CH3COO]-	597.13175	248.7
[M+Na-2H]-	559.09257	226.2
[M]+	538.11735	223.7
[M]-	538.11845	223.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.12518

230.1

[M+Na]+

561.10712

240.5

[M-H]-

537.11062

232.9

[M+NH4]+

556.15172

235.0

[M+K]+

577.08106

231.4

[M+H-H2O]+

521.11516

211.6

[M+HCOO]-

583.11610

239.7

[M+CH3COO]-

597.13175

248.7

[M+Na-2H]-

559.09257

226.2

[M]+

538.11735

223.7

[M]-

538.11845

223.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Tfmeopo-cf2-2tft

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe