CID 56776718

1,3,5-phenyltriboronic acid, tris(pinacol) ester

Structural Information

Molecular Formula
C24H39B3O6
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)B3OC(C(O3)(C)C)(C)C)B4OC(C(O4)(C)C)(C)C
InChI
InChI=1S/C24H39B3O6/c1-19(2)20(3,4)29-25(28-19)16-13-17(26-30-21(5,6)22(7,8)31-26)15-18(14-16)27-32-23(9,10)24(11,12)33-27/h13-15H,1-12H3
InChIKey
VKOLBYNBPONPAE-UHFFFAOYSA-N
Compound name
2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

119
Patents

456.30258 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.30986 173.6
[M+Na]+ 479.29180 184.6
[M-H]- 455.29530 190.6
[M+NH4]+ 474.33640 192.2
[M+K]+ 495.26574 189.3
[M+H-H2O]+ 439.29984 176.7
[M+HCOO]- 501.30078 185.9
[M+CH3COO]- 515.31643 235.4
[M+Na-2H]- 477.27725 178.0
[M]+ 456.30203 185.0
[M]- 456.30313 185.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe