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]+ 263.144906 153.8
[M+Na]+ 285.126848 162.9
[M-H]- 261.130354 162.7
[M+NH4]+ 280.171453 174.3
[M+K]+ 301.100788 164.0
[M+H-H2O]+ 245.134890 149.7
[M+HCOO]- 307.135831 174.2
[M+CH3COO]- 321.151481 195.6
[M+Na-2H]- 283.112296 158.9
[M]+ 262.13708142 158.9
[M]- 262.13817858 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