PubChemLite - Tfmepo-cf2-3tft (C29H20F8O)

Structural Information

Molecular Formula

SMILES

CCCC1=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/C29H20F8O/c1-2-3-17-4-6-18(7-5-17)19-8-13-23(24(30)14-19)20-15-25(31)27(26(32)16-20)29(36,37)38-22-11-9-21(10-12-22)28(33,34)35/h4-16H,2-3H2,1H3

InChIKey

IXMGJYOGIZBTPB-UHFFFAOYSA-N

Compound name

2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)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]+	537.14588	231.1
[M+Na]+	559.12782	241.2
[M-H]-	535.13132	233.6
[M+NH4]+	554.17242	236.1
[M+K]+	575.10176	231.1
[M+H-H2O]+	519.13586	212.6
[M+HCOO]-	581.13680	240.2
[M+CH3COO]-	595.15245	249.4
[M+Na-2H]-	557.11327	226.5
[M]+	536.13805	223.6
[M]-	536.13915	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.14588

231.1

[M+Na]+

559.12782

241.2

[M-H]-

535.13132

233.6

[M+NH4]+

554.17242

236.1

[M+K]+

575.10176

231.1

[M+H-H2O]+

519.13586

212.6

[M+HCOO]-

581.13680

240.2

[M+CH3COO]-

595.15245

249.4

[M+Na-2H]-

557.11327

226.5

[M]+

536.13805

223.6

[M]-

536.13915

223.6

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

Tfmepo-cf2-3tft

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe