PubChemLite - Schembl9999855 (C26H21F7O2)

Structural Information

Molecular Formula

SMILES

CCC1CCC(OC1)C2=CC=C(C=C2)C3=CC(=C(C(=C3)F)C(OC4=CC(=C(C(=C4)F)F)F)(F)F)F

InChI

InChI=1S/C26H21F7O2/c1-2-14-3-8-23(34-13-14)16-6-4-15(5-7-16)17-9-19(27)24(20(28)10-17)26(32,33)35-18-11-21(29)25(31)22(30)12-18/h4-7,9-12,14,23H,2-3,8,13H2,1H3

InChIKey

BQIXNVNLJJIBQL-UHFFFAOYSA-N

Compound name

2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-ethyloxane

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]+	499.15025	222.4
[M+Na]+	521.13219	231.5
[M-H]-	497.13569	226.5
[M+NH4]+	516.17679	227.8
[M+K]+	537.10613	224.0
[M+H-H2O]+	481.14023	205.1
[M+HCOO]-	543.14117	230.5
[M+CH3COO]-	557.15682	243.2
[M+Na-2H]-	519.11764	216.3
[M]+	498.14242	214.1
[M]-	498.14352	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.15025

222.4

[M+Na]+

521.13219

231.5

[M-H]-

497.13569

226.5

[M+NH4]+

516.17679

227.8

[M+K]+

537.10613

224.0

[M+H-H2O]+

481.14023

205.1

[M+HCOO]-

543.14117

230.5

[M+CH3COO]-

557.15682

243.2

[M+Na-2H]-

519.11764

216.3

[M]+

498.14242

214.1

[M]-

498.14352

214.1

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

Schembl9999855

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe