PubChemLite - Tfpo-cf2-5chdfb (C30H29F7O)

Structural Information

Molecular Formula

SMILES

CCCCCC1CCC(CC1)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/C30H29F7O/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-24(31)28(25(32)15-22)30(36,37)38-23-16-26(33)29(35)27(34)17-23/h10-19H,2-9H2,1H3

InChIKey

JDNSOGIRFGXORW-UHFFFAOYSA-N

Compound name

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)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]+	539.21791	235.1
[M+Na]+	561.19985	242.3
[M-H]-	537.20335	237.6
[M+NH4]+	556.24445	240.1
[M+K]+	577.17379	232.3
[M+H-H2O]+	521.20789	217.2
[M+HCOO]-	583.20883	242.5
[M+CH3COO]-	597.22448	252.2
[M+Na-2H]-	559.18530	226.2
[M]+	538.21008	226.0
[M]-	538.21118	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.21791

235.1

[M+Na]+

561.19985

242.3

[M-H]-

537.20335

237.6

[M+NH4]+

556.24445

240.1

[M+K]+

577.17379

232.3

[M+H-H2O]+

521.20789

217.2

[M+HCOO]-

583.20883

242.5

[M+CH3COO]-

597.22448

252.2

[M+Na-2H]-

559.18530

226.2

[M]+

538.21008

226.0

[M]-

538.21118

226.0

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

Tfpo-cf2-5chdfb

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe