PubChemLite - Tfmepo-cf2-df2pyb (C27H23F7O2)

Structural Information

Molecular Formula

SMILES

CCC1CCC(OC1)C2=CC=C(C=C2)C3=CC(=C(C(=C3)F)C(OC4=CC(=C(C(=C4C)F)F)F)(F)F)F

InChI

InChI=1S/C27H23F7O2/c1-3-15-4-9-22(35-13-15)17-7-5-16(6-8-17)18-10-19(28)24(20(29)11-18)27(33,34)36-23-12-21(30)26(32)25(31)14(23)2/h5-8,10-12,15,22H,3-4,9,13H2,1-2H3

InChIKey

PLLOLZVTTHXNNZ-UHFFFAOYSA-N

Compound name

2-[4-[4-[difluoro-(3,4,5-trifluoro-2-methylphenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-ethyloxane

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]+	513.16588	227.3
[M+Na]+	535.14782	236.8
[M-H]-	511.15132	231.6
[M+NH4]+	530.19242	232.4
[M+K]+	551.12176	229.3
[M+H-H2O]+	495.15586	210.0
[M+HCOO]-	557.15680	235.1
[M+CH3COO]-	571.17245	247.3
[M+Na-2H]-	533.13327	219.9
[M]+	512.15805	219.7
[M]-	512.15915	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.16588

227.3

[M+Na]+

535.14782

236.8

[M-H]-

511.15132

231.6

[M+NH4]+

530.19242

232.4

[M+K]+

551.12176

229.3

[M+H-H2O]+

495.15586

210.0

[M+HCOO]-

557.15680

235.1

[M+CH3COO]-

571.17245

247.3

[M+Na-2H]-

533.13327

219.9

[M]+

512.15805

219.7

[M]-

512.15915

219.7

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

Tfmepo-cf2-df2pyb

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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