PubChemLite - Tfbo-cf2-2dxdfp (C27H21F7O3)

Structural Information

Molecular Formula

SMILES

CCC12CCC(OC1)(OC2)C3=CC(=C(C(=C3)F)C(OC4=CC=C(C=C4)C5=CC(=C(C(=C5)F)F)F)(F)F)F

InChI

InChI=1S/C27H21F7O3/c1-2-25-7-8-26(35-13-25,36-14-25)17-11-19(28)23(20(29)12-17)27(33,34)37-18-5-3-15(4-6-18)16-9-21(30)24(32)22(31)10-16/h3-6,9-12H,2,7-8,13-14H2,1H3

InChIKey

QMGSVCZJOUEZOU-UHFFFAOYSA-N

Compound name

1-[4-[difluoro-[4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane

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]+	527.14518	229.3
[M+Na]+	549.12712	238.1
[M-H]-	525.13062	228.4
[M+NH4]+	544.17172	240.3
[M+K]+	565.10106	232.8
[M+H-H2O]+	509.13516	211.0
[M+HCOO]-	571.13610	228.4
[M+CH3COO]-	585.15175	233.6
[M+Na-2H]-	547.11257	232.0
[M]+	526.13735	226.7
[M]-	526.13845	226.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.14518

229.3

[M+Na]+

549.12712

238.1

[M-H]-

525.13062

228.4

[M+NH4]+

544.17172

240.3

[M+K]+

565.10106

232.8

[M+H-H2O]+

509.13516

211.0

[M+HCOO]-

571.13610

228.4

[M+CH3COO]-

585.15175

233.6

[M+Na-2H]-

547.11257

232.0

[M]+

526.13735

226.7

[M]-

526.13845

226.7

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

Tfbo-cf2-2dxdfp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe