CID 2774002

3-acetoxybenzeneboronic acid, pinacol ester

Structural Information

Molecular Formula
C14H19BO4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)OC(=O)C
InChI
InChI=1S/C14H19BO4/c1-10(16)17-12-8-6-7-11(9-12)15-18-13(2,3)14(4,5)19-15/h6-9H,1-5H3
InChIKey
YJDMBSCTYDVXPH-UHFFFAOYSA-N
Compound name
[3-(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

6
Patents

262.13763 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.14491 153.8
[M+Na]+ 285.12685 162.9
[M-H]- 261.13035 162.7
[M+NH4]+ 280.17145 174.3
[M+K]+ 301.10079 164.0
[M+H-H2O]+ 245.13489 149.7
[M+HCOO]- 307.13583 174.2
[M+CH3COO]- 321.15148 195.6
[M+Na-2H]- 283.11230 158.9
[M]+ 262.13708 158.9
[M]- 262.13818 158.9
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