CID 110270

Tri(p-cumylphenyl) borate

Structural Information

Molecular Formula
C45H45BO3
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

644.3462 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.35348 262.1
[M+Na]+ 667.33542 261.2
[M-H]- 643.33892 276.6
[M+NH4]+ 662.38002 259.6
[M+K]+ 683.30936 255.4
[M+H-H2O]+ 627.34346 245.7
[M+HCOO]- 689.34440 273.0
[M+CH3COO]- 703.36005 268.4
[M+Na-2H]- 665.32087 262.2
[M]+ 644.34565 261.7
[M]- 644.34675 261.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.