PubChemLite - Tfpo-cf2-5chtfb (C30H28F8O)

Structural Information

Molecular Formula

SMILES

CCCCCC1CCC(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/C30H28F8O/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-11-22(23(31)12-19)20-13-24(32)28(25(33)14-20)30(37,38)39-21-15-26(34)29(36)27(35)16-21/h10-18H,2-9H2,1H3

InChIKey

XYJYBBZTTFCOLN-UHFFFAOYSA-N

Compound name

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene

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]+	557.20851	239.2
[M+Na]+	579.19045	247.2
[M-H]-	555.19395	240.7
[M+NH4]+	574.23505	243.6
[M+K]+	595.16439	236.9
[M+H-H2O]+	539.19849	220.4
[M+HCOO]-	601.19943	245.4
[M+CH3COO]-	615.21508	255.9
[M+Na-2H]-	577.17590	228.8
[M]+	556.20068	229.3
[M]-	556.20178	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.20851

239.2

[M+Na]+

579.19045

247.2

[M-H]-

555.19395

240.7

[M+NH4]+

574.23505

243.6

[M+K]+

595.16439

236.9

[M+H-H2O]+

539.19849

220.4

[M+HCOO]-

601.19943

245.4

[M+CH3COO]-

615.21508

255.9

[M+Na-2H]-

577.17590

228.8

[M]+

556.20068

229.3

[M]-

556.20178

229.3

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

Tfpo-cf2-5chtfb

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe