PubChemLite - 9,9-dioctylfluorene-2,7-diboronic acid bis(pinacol) ester (C41H64B2O4)

Structural Information

Molecular Formula

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C4=C(C3(CCCCCCCC)CCCCCCCC)C=C(C=C4)B5OC(C(O5)(C)C)(C)C

InChI

InChI=1S/C41H64B2O4/c1-11-13-15-17-19-21-27-41(28-22-20-18-16-14-12-2)35-29-31(42-44-37(3,4)38(5,6)45-42)23-25-33(35)34-26-24-32(30-36(34)41)43-46-39(7,8)40(9,10)47-43/h23-26,29-30H,11-22,27-28H2,1-10H3

InChIKey

FAHIZHKRQQNPLC-UHFFFAOYSA-N

Compound name

2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

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]+	643.50638	248.2
[M+Na]+	665.48832	254.8
[M-H]-	641.49182	260.3
[M+NH4]+	660.53292	262.1
[M+K]+	681.46226	251.8
[M+H-H2O]+	625.49636	244.2
[M+HCOO]-	687.49730	257.0
[M+CH3COO]-	701.51295	271.9
[M+Na-2H]-	663.47377	242.7
[M]+	642.49855	261.3
[M]-	642.49965	261.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

643.50638

248.2

[M+Na]+

665.48832

254.8

[M-H]-

641.49182

260.3

[M+NH4]+

660.53292

262.1

[M+K]+

681.46226

251.8

[M+H-H2O]+

625.49636

244.2

[M+HCOO]-

687.49730

257.0

[M+CH3COO]-

701.51295

271.9

[M+Na-2H]-

663.47377

242.7

[M]+

642.49855

261.3

[M]-

642.49965

261.3

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

9,9-dioctylfluorene-2,7-diboronic acid bis(pinacol) ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe