PubChemLite - Tfpo-cf2-3hifb (C31H23F7O)

Structural Information

Molecular Formula

SMILES

CCCC1CC2=C(C1)C=C(C=C2)C3=CC=C(C=C3)C4=CC(=C(C(=C4)F)C(OC5=CC(=C(C(=C5)F)F)F)(F)F)F

InChI

InChI=1S/C31H23F7O/c1-2-3-17-10-20-8-9-21(12-22(20)11-17)18-4-6-19(7-5-18)23-13-25(32)29(26(33)14-23)31(37,38)39-24-15-27(34)30(36)28(35)16-24/h4-9,12-17H,2-3,10-11H2,1H3

InChIKey

GOANKOVRNVTVEB-UHFFFAOYSA-N

Compound name

5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-2-propyl-2,3-dihydro-1H-indene

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]+	545.17098	235.7
[M+Na]+	567.15292	246.3
[M-H]-	543.15642	240.8
[M+NH4]+	562.19752	243.5
[M+K]+	583.12686	235.4
[M+H-H2O]+	527.16096	218.9
[M+HCOO]-	589.16190	246.0
[M+CH3COO]-	603.17755	241.6
[M+Na-2H]-	565.13837	227.5
[M]+	544.16315	230.1
[M]-	544.16425	230.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.17098

235.7

[M+Na]+

567.15292

246.3

[M-H]-

543.15642

240.8

[M+NH4]+

562.19752

243.5

[M+K]+

583.12686

235.4

[M+H-H2O]+

527.16096

218.9

[M+HCOO]-

589.16190

246.0

[M+CH3COO]-

603.17755

241.6

[M+Na-2H]-

565.13837

227.5

[M]+

544.16315

230.1

[M]-

544.16425

230.1

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

Tfpo-cf2-3hifb

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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