PubChemLite - 9,9-dioctylfluorene-2,7-bis(trimethyleneborate) (C35H52B2O4)

Structural Information

Molecular Formula

SMILES

B1(OCCCO1)C2=CC3=C(C=C2)C4=C(C3(CCCCCCCC)CCCCCCCC)C=C(C=C4)B5OCCCO5

InChI

InChI=1S/C35H52B2O4/c1-3-5-7-9-11-13-21-35(22-14-12-10-8-6-4-2)33-27-29(36-38-23-15-24-39-36)17-19-31(33)32-20-18-30(28-34(32)35)37-40-25-16-26-41-37/h17-20,27-28H,3-16,21-26H2,1-2H3

InChIKey

KAYXDWIILRESPY-UHFFFAOYSA-N

Compound name

2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dioctylfluoren-2-yl]-1,3,2-dioxaborinane

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]+	559.41243	246.9
[M+Na]+	581.39437	246.3
[M-H]-	557.39787	256.4
[M+NH4]+	576.43897	250.8
[M+K]+	597.36831	243.7
[M+H-H2O]+	541.40241	235.9
[M+HCOO]-	603.40335	252.8
[M+CH3COO]-	617.41900	250.5
[M+Na-2H]-	579.37982	242.0
[M]+	558.40460	249.6
[M]-	558.40570	249.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.41243

246.9

[M+Na]+

581.39437

246.3

[M-H]-

557.39787

256.4

[M+NH4]+

576.43897

250.8

[M+K]+

597.36831

243.7

[M+H-H2O]+

541.40241

235.9

[M+HCOO]-

603.40335

252.8

[M+CH3COO]-

617.41900

250.5

[M+Na-2H]-

579.37982

242.0

[M]+

558.40460

249.6

[M]-

558.40570

249.6

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-bis(trimethyleneborate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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