PubChemLite - Tfmeopo-cf2-metft (C27H16F8O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=CC(=C(C=C2)C3=CC(=C(C(=C3)F)C(OC4=CC=C(C=C4)OC(F)(F)F)(F)F)F)F

InChI

InChI=1S/C27H16F8O2/c1-15-2-4-16(5-3-15)17-6-11-21(22(28)12-17)18-13-23(29)25(24(30)14-18)26(31,32)36-19-7-9-20(10-8-19)37-27(33,34)35/h2-14H,1H3

InChIKey

RQLITLCNIZBLEV-UHFFFAOYSA-N

Compound name

2-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)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]+	525.10951	225.6
[M+Na]+	547.09145	236.4
[M-H]-	523.09495	228.6
[M+NH4]+	542.13605	231.0
[M+K]+	563.06539	227.5
[M+H-H2O]+	507.09949	207.3
[M+HCOO]-	569.10043	235.6
[M+CH3COO]-	583.11608	245.9
[M+Na-2H]-	545.07690	222.2
[M]+	524.10168	218.9
[M]-	524.10278	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.10951

225.6

[M+Na]+

547.09145

236.4

[M-H]-

523.09495

228.6

[M+NH4]+

542.13605

231.0

[M+K]+

563.06539

227.5

[M+H-H2O]+

507.09949

207.3

[M+HCOO]-

569.10043

235.6

[M+CH3COO]-

583.11608

245.9

[M+Na-2H]-

545.07690

222.2

[M]+

524.10168

218.9

[M]-

524.10278

218.9

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

Tfmeopo-cf2-metft

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe