CID 4197863

4-(propionyl)benzeneboronic acid

Structural Information

Molecular Formula
C9H11BO3
SMILES
B(C1=CC=C(C=C1)C(=O)CC)(O)O
InChI
InChI=1S/C9H11BO3/c1-2-9(11)7-3-5-8(6-4-7)10(12)13/h3-6,12-13H,2H2,1H3
InChIKey
SUXBGJJJOLDLKL-UHFFFAOYSA-N
Compound name
(4-propanoylphenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

178.08012 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.087396 136.0
[M+Na]+ 201.069338 142.8
[M-H]- 177.072844 137.1
[M+NH4]+ 196.113943 154.7
[M+K]+ 217.043278 140.9
[M+H-H2O]+ 161.077380 130.8
[M+HCOO]- 223.078321 156.2
[M+CH3COO]- 237.093971 176.6
[M+Na-2H]- 199.054786 139.7
[M]+ 178.07957142 135.2
[M]- 178.08066858 135.2
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