CID 44119577

4-acetoxybenzeneboronic acid

Structural Information

Molecular Formula
C8H9BO4
SMILES
B(C1=CC=C(C=C1)OC(=O)C)(O)O
InChI
InChI=1S/C8H9BO4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5,11-12H,1H3
InChIKey
VILXJXDXZGKJLU-UHFFFAOYSA-N
Compound name
(4-acetyloxyphenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

180.05939 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.066666 134.4
[M+Na]+ 203.048608 141.7
[M-H]- 179.052114 135.7
[M+NH4]+ 198.093213 153.1
[M+K]+ 219.022548 140.6
[M+H-H2O]+ 163.056650 129.2
[M+HCOO]- 225.057591 155.2
[M+CH3COO]- 239.073241 175.1
[M+Na-2H]- 201.034056 138.7
[M]+ 180.05884142 134.7
[M]- 180.05993858 134.7
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