CID 3702122

4-acetylphenylboronic acid

Structural Information

Molecular Formula
C8H9BO3
SMILES
B(C1=CC=C(C=C1)C(=O)C)(O)O
InChI
InChI=1S/C8H9BO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5,11-12H,1H3
InChIKey
OBQRODBYVNIZJU-UHFFFAOYSA-N
Compound name
(4-acetylphenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3206
Patents

164.06447 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.071746 131.3
[M+Na]+ 187.053688 138.6
[M-H]- 163.057194 132.6
[M+NH4]+ 182.098293 150.6
[M+K]+ 203.027628 136.9
[M+H-H2O]+ 147.061730 126.3
[M+HCOO]- 209.062671 151.9
[M+CH3COO]- 223.078321 173.6
[M+Na-2H]- 185.039136 135.6
[M]+ 164.06392142 130.2
[M]- 164.06501858 130.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe