PubChemLite - 4''-butyl-4-[difluoro(3,4,5-trifluorophenoxy)methyl]-2',3,5-trifluoro-1,1':4',1''-terphenyl (C29H20F8O)

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)F)F)F)(F)F)F)F

InChI

InChI=1S/C29H20F8O/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/h5-15H,2-4H2,1H3

InChIKey

QUJIDNSQCMTYNG-UHFFFAOYSA-N

Compound name

5-[4-(4-butylphenyl)-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]+	537.14588	231.8
[M+Na]+	559.12782	243.2
[M-H]-	535.13132	234.7
[M+NH4]+	554.17242	237.2
[M+K]+	575.10176	232.6
[M+H-H2O]+	519.13586	213.1
[M+HCOO]-	581.13680	242.5
[M+CH3COO]-	595.15245	251.9
[M+Na-2H]-	557.11327	224.8
[M]+	536.13805	225.9
[M]-	536.13915	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.14588

231.8

[M+Na]+

559.12782

243.2

[M-H]-

535.13132

234.7

[M+NH4]+

554.17242

237.2

[M+K]+

575.10176

232.6

[M+H-H2O]+

519.13586

213.1

[M+HCOO]-

581.13680

242.5

[M+CH3COO]-

595.15245

251.9

[M+Na-2H]-

557.11327

224.8

[M]+

536.13805

225.9

[M]-

536.13915

225.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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