PubChemLite - Tfpo-cf2-3chtfb (C28H24F8O)

Structural Information

Molecular Formula

SMILES

CCCC1CCC(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/C28H24F8O/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/h8-16H,2-7H2,1H3

InChIKey

YZJMMOFQTANBIS-UHFFFAOYSA-N

Compound name

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylcyclohexyl)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]+	529.17718	230.2
[M+Na]+	551.15912	239.2
[M-H]-	527.16262	232.2
[M+NH4]+	546.20372	235.8
[M+K]+	567.13306	229.2
[M+H-H2O]+	511.16716	211.9
[M+HCOO]-	573.16810	237.1
[M+CH3COO]-	587.18375	250.3
[M+Na-2H]-	549.14457	221.0
[M]+	528.16935	219.7
[M]-	528.17045	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.17718

230.2

[M+Na]+

551.15912

239.2

[M-H]-

527.16262

232.2

[M+NH4]+

546.20372

235.8

[M+K]+

567.13306

229.2

[M+H-H2O]+

511.16716

211.9

[M+HCOO]-

573.16810

237.1

[M+CH3COO]-

587.18375

250.3

[M+Na-2H]-

549.14457

221.0

[M]+

528.16935

219.7

[M]-

528.17045

219.7

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

Tfpo-cf2-3chtfb

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe