CID 44755205

3-acetoxy-4-methoxycarbonylphenylboronic acid, pinacol ester

Structural Information

Molecular Formula
C16H21BO6
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)C(=O)OC)OC(=O)C
InChI
InChI=1S/C16H21BO6/c1-10(18)21-13-9-11(7-8-12(13)14(19)20-6)17-22-15(2,3)16(4,5)23-17/h7-9H,1-6H3
InChIKey
ZUWNUDWHBMLHSH-UHFFFAOYSA-N
Compound name
methyl 2-acetyloxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.14313 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.15041 165.9
[M+Na]+ 343.13235 174.7
[M-H]- 319.13585 174.9
[M+NH4]+ 338.17695 184.0
[M+K]+ 359.10629 176.7
[M+H-H2O]+ 303.14039 162.0
[M+HCOO]- 365.14133 185.2
[M+CH3COO]- 379.15698 206.7
[M+Na-2H]- 341.11780 168.8
[M]+ 320.14258 173.8
[M]- 320.14368 173.8
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.