PubChemLite - Tfpo-cf2-metfb (C29H18F8O)

Structural Information

Molecular Formula

SMILES

CC1CC2=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)F

InChI

InChI=1S/C29H18F8O/c1-14-6-15-2-3-16(8-18(15)7-14)17-4-5-21(22(30)9-17)19-10-23(31)27(24(32)11-19)29(36,37)38-20-12-25(33)28(35)26(34)13-20/h2-5,8-14H,6-7H2,1H3

InChIKey

WPPNQQJTVUWNAW-UHFFFAOYSA-N

Compound name

5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2-methyl-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]+	535.13028	230.5
[M+Na]+	557.11222	242.9
[M-H]-	533.11572	235.1
[M+NH4]+	552.15682	238.9
[M+K]+	573.08616	232.1
[M+H-H2O]+	517.12026	213.5
[M+HCOO]-	579.12120	240.4
[M+CH3COO]-	593.13685	237.0
[M+Na-2H]-	555.09767	222.1
[M]+	534.12245	223.7
[M]-	534.12355	223.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.13028

230.5

[M+Na]+

557.11222

242.9

[M-H]-

533.11572

235.1

[M+NH4]+

552.15682

238.9

[M+K]+

573.08616

232.1

[M+H-H2O]+

517.12026

213.5

[M+HCOO]-

579.12120

240.4

[M+CH3COO]-

593.13685

237.0

[M+Na-2H]-

555.09767

222.1

[M]+

534.12245

223.7

[M]-

534.12355

223.7

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

Tfpo-cf2-metfb

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe