PubChemLite - Tfmepo-cf2-4tft (C30H22F8O)

Structural Information

Molecular Formula

SMILES

CCCCC1=CC=C(C=C1)C2=CC(=C(C=C2)C3=CC(=C(C(=C3)F)C(OC4=CC=C(C=C4)C(F)(F)F)(F)F)F)F

InChI

InChI=1S/C30H22F8O/c1-2-3-4-18-5-7-19(8-6-18)20-9-14-24(25(31)15-20)21-16-26(32)28(27(33)17-21)30(37,38)39-23-12-10-22(11-13-23)29(34,35)36/h5-17H,2-4H2,1H3

InChIKey

XRFOURFACCDTKE-UHFFFAOYSA-N

Compound name

5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[difluoro-[4-(trifluoromethyl)phenoxy]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]+	551.16158	235.6
[M+Na]+	573.14352	245.3
[M-H]-	549.14702	237.9
[M+NH4]+	568.18812	240.0
[M+K]+	589.11746	235.0
[M+H-H2O]+	533.15156	216.9
[M+HCOO]-	595.15250	244.4
[M+CH3COO]-	609.16815	252.2
[M+Na-2H]-	571.12897	230.5
[M]+	550.15375	228.5
[M]-	550.15485	228.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.16158

235.6

[M+Na]+

573.14352

245.3

[M-H]-

549.14702

237.9

[M+NH4]+

568.18812

240.0

[M+K]+

589.11746

235.0

[M+H-H2O]+

533.15156

216.9

[M+HCOO]-

595.15250

244.4

[M+CH3COO]-

609.16815

252.2

[M+Na-2H]-

571.12897

230.5

[M]+

550.15375

228.5

[M]-

550.15485

228.5

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

Tfmepo-cf2-4tft

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe