PubChemLite - 303186-36-9 (C28H18F8O)

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

InChI

InChI=1S/C28H18F8O/c1-2-3-15-4-6-16(7-5-15)17-8-9-20(21(29)10-17)18-11-22(30)26(23(31)12-18)28(35,36)37-19-13-24(32)27(34)25(33)14-19/h4-14H,2-3H2,1H3

InChIKey

BUTABAGHRNZUHX-UHFFFAOYSA-N

Compound name

2-[difluoro-(3,4,5-trifluorophenoxy)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]+	523.13028	227.3
[M+Na]+	545.11222	239.1
[M-H]-	521.11572	230.4
[M+NH4]+	540.15682	233.3
[M+K]+	561.08616	228.7
[M+H-H2O]+	505.12026	208.8
[M+HCOO]-	567.12120	238.3
[M+CH3COO]-	581.13685	249.2
[M+Na-2H]-	543.09767	220.8
[M]+	522.12245	221.1
[M]-	522.12355	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.13028

227.3

[M+Na]+

545.11222

239.1

[M-H]-

521.11572

230.4

[M+NH4]+

540.15682

233.3

[M+K]+

561.08616

228.7

[M+H-H2O]+

505.12026

208.8

[M+HCOO]-

567.12120

238.3

[M+CH3COO]-

581.13685

249.2

[M+Na-2H]-

543.09767

220.8

[M]+

522.12245

221.1

[M]-

522.12355

221.1

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

303186-36-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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