CID 3047563

Triphenylcyclohexyl borate

Structural Information

Molecular Formula
C36H45BO3
SMILES
B(OC1(CCCCC1)C2=CC=CC=C2)(OC3(CCCCC3)C4=CC=CC=C4)OC5(CCCCC5)C6=CC=CC=C6
InChI
InChI=1S/C36H45BO3/c1-7-19-31(20-8-1)34(25-13-4-14-26-34)38-37(39-35(27-15-5-16-28-35)32-21-9-2-10-22-32)40-36(29-17-6-18-30-36)33-23-11-3-12-24-33/h1-3,7-12,19-24H,4-6,13-18,25-30H2
InChIKey
IJLIAQJSDJYXTP-UHFFFAOYSA-N
Compound name
tris(1-phenylcyclohexyl) borate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

536.3462 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.353476 239.8
[M+Na]+ 559.335418 234.8
[M-H]- 535.338924 251.9
[M+NH4]+ 554.380023 246.2
[M+K]+ 575.309358 229.6
[M+H-H2O]+ 519.343460 222.1
[M+HCOO]- 581.344401 247.1
[M+CH3COO]- 595.360051 241.3
[M+Na-2H]- 557.320866 235.9
[M]+ 536.34565142 226.4
[M]- 536.34674858 226.4
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

patents stripe