PubChemLite - Tfpo-cf2-2chtfb (C27H22F8O)

Structural Information

Molecular Formula

SMILES

CCC1CCC(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/C27H22F8O/c1-2-14-3-5-15(6-4-14)16-7-8-19(20(28)9-16)17-10-21(29)25(22(30)11-17)27(34,35)36-18-12-23(31)26(33)24(32)13-18/h7-15H,2-6H2,1H3

InChIKey

GNVMCYIUPDFZEL-UHFFFAOYSA-N

Compound name

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-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]+	515.16158	225.7
[M+Na]+	537.14352	235.1
[M-H]-	513.14702	227.9
[M+NH4]+	532.18812	231.9
[M+K]+	553.11746	225.4
[M+H-H2O]+	497.15156	207.6
[M+HCOO]-	559.15250	233.0
[M+CH3COO]-	573.16815	247.6
[M+Na-2H]-	535.12897	217.0
[M]+	514.15375	214.9
[M]-	514.15485	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.16158

225.7

[M+Na]+

537.14352

235.1

[M-H]-

513.14702

227.9

[M+NH4]+

532.18812

231.9

[M+K]+

553.11746

225.4

[M+H-H2O]+

497.15156

207.6

[M+HCOO]-

559.15250

233.0

[M+CH3COO]-

573.16815

247.6

[M+Na-2H]-

535.12897

217.0

[M]+

514.15375

214.9

[M]-

514.15485

214.9

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

Tfpo-cf2-2chtfb

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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