Tri(p-cumylphenyl) borate (C45H45BO3)

Structural Information

Molecular Formula

SMILES

B(OC1=CC=C(C=C1)C(C)(C)C2=CC=CC=C2)(OC3=CC=C(C=C3)C(C)(C)C4=CC=CC=C4)OC5=CC=C(C=C5)C(C)(C)C6=CC=CC=C6

InChI

InChI=1S/C45H45BO3/c1-43(2,34-16-10-7-11-17-34)37-22-28-40(29-23-37)47-46(48-41-30-24-38(25-31-41)44(3,4)35-18-12-8-13-19-35)49-42-32-26-39(27-33-42)45(5,6)36-20-14-9-15-21-36/h7-33H,1-6H3

InChIKey

SCTUIUGUZVVWEX-UHFFFAOYSA-N

Compound name

tris[4-(2-phenylpropan-2-yl)phenyl] borate

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]+	645.353476	262.1
[M+Na]+	667.335418	261.2
[M-H]-	643.338924	276.6
[M+NH4]+	662.380023	259.6
[M+K]+	683.309358	255.4
[M+H-H2O]+	627.343460	245.7
[M+HCOO]-	689.344401	273.0
[M+CH3COO]-	703.360051	268.4
[M+Na-2H]-	665.320866	262.2
[M]+	644.34565142	261.7
[M]-	644.34674858	261.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

645.353476

262.1

[M+Na]+

667.335418

261.2

[M-H]-

643.338924

276.6

[M+NH4]+

662.380023

259.6

[M+K]+

683.309358

255.4

[M+H-H2O]+

627.343460

245.7

[M+HCOO]-

689.344401

273.0

[M+CH3COO]-

703.360051

268.4

[M+Na-2H]-

665.320866

262.2

[M]+

644.34565142

261.7

[M]-

644.34674858

261.7

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

Tri(p-cumylphenyl) borate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe