PubChemLite - Tfpo-cf2-3dxdfb (C28H23F7O3)

Structural Information

Molecular Formula

SMILES

CCCC12CCC(OC1)(OC2)C3=CC=C(C=C3)C4=CC(=C(C(=C4)F)C(OC5=CC(=C(C(=C5)F)F)F)(F)F)F

InChI

InChI=1S/C28H23F7O3/c1-2-7-26-8-9-27(36-14-26,37-15-26)18-5-3-16(4-6-18)17-10-20(29)24(21(30)11-17)28(34,35)38-19-12-22(31)25(33)23(32)13-19/h3-6,10-13H,2,7-9,14-15H2,1H3

InChIKey

AGBWVHIHOFGHIZ-UHFFFAOYSA-N

Compound name

1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-4-propyl-2,6-dioxabicyclo[2.2.2]octane

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]+	541.16084	233.8
[M+Na]+	563.14278	242.1
[M-H]-	539.14628	232.6
[M+NH4]+	558.18738	244.2
[M+K]+	579.11672	236.7
[M+H-H2O]+	523.15082	215.3
[M+HCOO]-	585.15176	232.5
[M+CH3COO]-	599.16741	237.6
[M+Na-2H]-	561.12823	235.9
[M]+	540.15301	231.5
[M]-	540.15411	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.16084

233.8

[M+Na]+

563.14278

242.1

[M-H]-

539.14628

232.6

[M+NH4]+

558.18738

244.2

[M+K]+

579.11672

236.7

[M+H-H2O]+

523.15082

215.3

[M+HCOO]-

585.15176

232.5

[M+CH3COO]-

599.16741

237.6

[M+Na-2H]-

561.12823

235.9

[M]+

540.15301

231.5

[M]-

540.15411

231.5

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

Tfpo-cf2-3dxdfb

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe