PubChemLite - Tfpo-cf2-4chtfb (C29H26F8O)

Structural Information

Molecular Formula

SMILES

CCCCC1CCC(CC1)C2=CC(=C(C=C2)C3=CC(=C(C(=C3)F)C(OC4=CC(=C(C(=C4)F)F)F)(F)F)F)F

InChI

InChI=1S/C29H26F8O/c1-2-3-4-16-5-7-17(8-6-16)18-9-10-21(22(30)11-18)19-12-23(31)27(24(32)13-19)29(36,37)38-20-14-25(33)28(35)26(34)15-20/h9-17H,2-8H2,1H3

InChIKey

DZHOYZKDPGRJLG-UHFFFAOYSA-N

Compound name

5-[4-(4-butylcyclohexyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-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]+	543.19288	234.7
[M+Na]+	565.17482	243.2
[M-H]-	541.17832	236.4
[M+NH4]+	560.21942	239.7
[M+K]+	581.14876	233.1
[M+H-H2O]+	525.18286	216.2
[M+HCOO]-	587.18380	241.3
[M+CH3COO]-	601.19945	253.1
[M+Na-2H]-	563.16027	224.9
[M]+	542.18505	224.5
[M]-	542.18615	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.19288

234.7

[M+Na]+

565.17482

243.2

[M-H]-

541.17832

236.4

[M+NH4]+

560.21942

239.7

[M+K]+

581.14876

233.1

[M+H-H2O]+

525.18286

216.2

[M+HCOO]-

587.18380

241.3

[M+CH3COO]-

601.19945

253.1

[M+Na-2H]-

563.16027

224.9

[M]+

542.18505

224.5

[M]-

542.18615

224.5

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

Tfpo-cf2-4chtfb

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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