PubChemLite - Tfpo-cf2-4hfadfp (C27H23F7O2)

Structural Information

Molecular Formula

SMILES

CCCCC1CCC(O1)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/C27H23F7O2/c1-2-3-4-18-9-10-24(35-18)16-7-5-15(6-8-16)17-11-20(28)25(21(29)12-17)27(33,34)36-19-13-22(30)26(32)23(31)14-19/h5-8,11-14,18,24H,2-4,9-10H2,1H3

InChIKey

KKZOYMVNFZUKQX-UHFFFAOYSA-N

Compound name

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

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]+	513.16588	223.7
[M+Na]+	535.14782	233.2
[M-H]-	511.15132	228.4
[M+NH4]+	530.19242	230.7
[M+K]+	551.12176	225.4
[M+H-H2O]+	495.15586	208.1
[M+HCOO]-	557.15680	234.0
[M+CH3COO]-	571.17245	245.3
[M+Na-2H]-	533.13327	215.8
[M]+	512.15805	218.2
[M]-	512.15915	218.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.16588

223.7

[M+Na]+

535.14782

233.2

[M-H]-

511.15132

228.4

[M+NH4]+

530.19242

230.7

[M+K]+

551.12176

225.4

[M+H-H2O]+

495.15586

208.1

[M+HCOO]-

557.15680

234.0

[M+CH3COO]-

571.17245

245.3

[M+Na-2H]-

533.13327

215.8

[M]+

512.15805

218.2

[M]-

512.15915

218.2

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

Tfpo-cf2-4hfadfp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe