CID 46739825

2-(methoxycarbonylmethyl)phenylboronic acid pinacol ester

Structural Information

Molecular Formula
C15H21BO4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2CC(=O)OC
InChI
InChI=1S/C15H21BO4/c1-14(2)15(3,4)20-16(19-14)12-9-7-6-8-11(12)10-13(17)18-5/h6-9H,10H2,1-5H3
InChIKey
AIICBFSEEBAMMB-UHFFFAOYSA-N
Compound name
methyl 2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

276.1533 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.16058 158.5
[M+Na]+ 299.14252 167.1
[M-H]- 275.14602 167.2
[M+NH4]+ 294.18712 178.4
[M+K]+ 315.11646 168.0
[M+H-H2O]+ 259.15056 154.2
[M+HCOO]- 321.15150 178.6
[M+CH3COO]- 335.16715 198.5
[M+Na-2H]- 297.12797 163.0
[M]+ 276.15275 164.0
[M]- 276.15385 164.0
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