PubChemLite - Tfpo-cf2-hitfb (C28H16F8O)

Structural Information

Molecular Formula

SMILES

C1CC2=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/C28H16F8O/c29-21-9-17(16-5-4-14-2-1-3-15(14)8-16)6-7-20(21)18-10-22(30)26(23(31)11-18)28(35,36)37-19-12-24(32)27(34)25(33)13-19/h4-13H,1-3H2

InChIKey

DETPUKUZZXZBJQ-UHFFFAOYSA-N

Compound name

5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-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]+	521.11464	225.5
[M+Na]+	543.09658	237.6
[M-H]-	519.10008	229.9
[M+NH4]+	538.14118	234.2
[M+K]+	559.07052	226.8
[M+H-H2O]+	503.10462	208.5
[M+HCOO]-	565.10556	235.8
[M+CH3COO]-	579.12121	232.1
[M+Na-2H]-	541.08203	218.3
[M]+	520.10681	218.0
[M]-	520.10791	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.11464

225.5

[M+Na]+

543.09658

237.6

[M-H]-

519.10008

229.9

[M+NH4]+

538.14118

234.2

[M+K]+

559.07052

226.8

[M+H-H2O]+

503.10462

208.5

[M+HCOO]-

565.10556

235.8

[M+CH3COO]-

579.12121

232.1

[M+Na-2H]-

541.08203

218.3

[M]+

520.10681

218.0

[M]-

520.10791

218.0

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

Tfpo-cf2-hitfb

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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