PubChemLite - Tfpo-cf2-3hitfb (C31H22F8O)

Structural Information

Molecular Formula

SMILES

CCCC1CC2=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/C31H22F8O/c1-2-3-16-8-17-4-5-18(10-20(17)9-16)19-6-7-23(24(32)11-19)21-12-25(33)29(26(34)13-21)31(38,39)40-22-14-27(35)30(37)28(36)15-22/h4-7,10-16H,2-3,8-9H2,1H3

InChIKey

CYMVOYDXGRPJQY-UHFFFAOYSA-N

Compound name

5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2-propyl-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]+	563.16158	239.7
[M+Na]+	585.14352	251.1
[M-H]-	561.14702	243.8
[M+NH4]+	580.18812	246.9
[M+K]+	601.11746	239.9
[M+H-H2O]+	545.15156	222.2
[M+HCOO]-	607.15250	248.8
[M+CH3COO]-	621.16815	256.5
[M+Na-2H]-	583.12897	230.1
[M]+	562.15375	233.3
[M]-	562.15485	233.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.16158

239.7

[M+Na]+

585.14352

251.1

[M-H]-

561.14702

243.8

[M+NH4]+

580.18812

246.9

[M+K]+

601.11746

239.9

[M+H-H2O]+

545.15156

222.2

[M+HCOO]-

607.15250

248.8

[M+CH3COO]-

621.16815

256.5

[M+Na-2H]-

583.12897

230.1

[M]+

562.15375

233.3

[M]-

562.15485

233.3

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

Tfpo-cf2-3hitfb

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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