PubChemLite - Tfpo-cf2-2tfb (C30H20F8O)

Structural Information

Molecular Formula

SMILES

CCC1CC2=C(C1)C=C(C=C2)C3=CC(=C(C=C3)C4=CC(=C(C(=C4)F)C(OC5=CC(=C(C(=C5)F)F)F)(F)F)F)F

InChI

InChI=1S/C30H20F8O/c1-2-15-7-16-3-4-17(9-19(16)8-15)18-5-6-22(23(31)10-18)20-11-24(32)28(25(33)12-20)30(37,38)39-21-13-26(34)29(36)27(35)14-21/h3-6,9-15H,2,7-8H2,1H3

InChIKey

ZCSBSYVDYUJUOQ-UHFFFAOYSA-N

Compound name

5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2-ethyl-2,3-dihydro-1H-indene

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]+	549.14588	235.1
[M+Na]+	571.12782	247.0
[M-H]-	547.13132	239.4
[M+NH4]+	566.17242	242.9
[M+K]+	587.10176	236.0
[M+H-H2O]+	531.13586	217.8
[M+HCOO]-	593.13680	244.6
[M+CH3COO]-	607.15245	241.1
[M+Na-2H]-	569.11327	226.1
[M]+	548.13805	228.5
[M]-	548.13915	228.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.14588

235.1

[M+Na]+

571.12782

247.0

[M-H]-

547.13132

239.4

[M+NH4]+

566.17242

242.9

[M+K]+

587.10176

236.0

[M+H-H2O]+

531.13586

217.8

[M+HCOO]-

593.13680

244.6

[M+CH3COO]-

607.15245

241.1

[M+Na-2H]-

569.11327

226.1

[M]+

548.13805

228.5

[M]-

548.13915

228.5

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

Tfpo-cf2-2tfb

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe