CID 21573

Tri(2-phenylcyclohexyl) borate

Structural Information

Molecular Formula
C36H45BO3
SMILES
B(OC1CCCCC1C2=CC=CC=C2)(OC3CCCCC3C4=CC=CC=C4)OC5CCCCC5C6=CC=CC=C6
InChI
InChI=1S/C36H45BO3/c1-4-16-28(17-5-1)31-22-10-13-25-34(31)38-37(39-35-26-14-11-23-32(35)29-18-6-2-7-19-29)40-36-27-15-12-24-33(36)30-20-8-3-9-21-30/h1-9,16-21,31-36H,10-15,22-27H2
InChIKey
GHMDTEDTNDZHTB-UHFFFAOYSA-N
Compound name
tris(2-phenylcyclohexyl) borate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

536.3462 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.35348 233.4
[M+Na]+ 559.33542 227.1
[M-H]- 535.33892 245.5
[M+NH4]+ 554.38002 234.5
[M+K]+ 575.30936 221.0
[M+H-H2O]+ 519.34346 217.4
[M+HCOO]- 581.34440 240.4
[M+CH3COO]- 595.36005 234.9
[M+Na-2H]- 557.32087 225.8
[M]+ 536.34565 219.9
[M]- 536.34675 219.9
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