CID 103394

65416-31-1

Structural Information

Molecular Formula
C39H57BO3
SMILES
B(OCC(C)CC1=CC=C(C=C1)C(C)C)(OCC(C)CC2=CC=C(C=C2)C(C)C)OCC(C)CC3=CC=C(C=C3)C(C)C
InChI
InChI=1S/C39H57BO3/c1-28(2)37-16-10-34(11-17-37)22-31(7)25-41-40(42-26-32(8)23-35-12-18-38(19-13-35)29(3)4)43-27-33(9)24-36-14-20-39(21-15-36)30(5)6/h10-21,28-33H,22-27H2,1-9H3
InChIKey
CJBABDYWUBZTID-UHFFFAOYSA-N
Compound name
tris[2-methyl-3-(4-propan-2-ylphenyl)propyl] borate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.44006 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.44734 255.7
[M+Na]+ 607.42928 252.2
[M-H]- 583.43278 261.7
[M+NH4]+ 602.47388 257.7
[M+K]+ 623.40322 248.5
[M+H-H2O]+ 567.43732 243.7
[M+HCOO]- 629.43826 265.7
[M+CH3COO]- 643.45391 267.7
[M+Na-2H]- 605.41473 242.4
[M]+ 584.43951 261.8
[M]- 584.44061 261.8
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.