PubChemLite - 4-[difluoro(3,4,5-trifluorophenoxy)methyl]-2',3,5-trifluoro-4''-pentyl-1,1':4',1''-terphenyl (C30H22F8O)

Structural Information

Molecular Formula

SMILES

CCCCCC1=CC=C(C=C1)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/C30H22F8O/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/h6-16H,2-5H2,1H3

InChIKey

KOFASFPAZGQDKP-UHFFFAOYSA-N

Compound name

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pentylphenyl)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]+	551.16158	236.4
[M+Na]+	573.14352	247.3
[M-H]-	549.14702	239.1
[M+NH4]+	568.18812	241.2
[M+K]+	589.11746	236.5
[M+H-H2O]+	533.15156	217.4
[M+HCOO]-	595.15250	246.6
[M+CH3COO]-	609.16815	254.7
[M+Na-2H]-	571.12897	228.8
[M]+	550.15375	230.7
[M]-	550.15485	230.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.16158

236.4

[M+Na]+

573.14352

247.3

[M-H]-

549.14702

239.1

[M+NH4]+

568.18812

241.2

[M+K]+

589.11746

236.5

[M+H-H2O]+

533.15156

217.4

[M+HCOO]-

595.15250

246.6

[M+CH3COO]-

609.16815

254.7

[M+Na-2H]-

571.12897

228.8

[M]+

550.15375

230.7

[M]-

550.15485

230.7

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

4-[difluoro(3,4,5-trifluorophenoxy)methyl]-2',3,5-trifluoro-4''-pentyl-1,1':4',1''-terphenyl

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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