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

30
Patents

178.08012 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.08740 136.0
[M+Na]+ 201.06934 142.8
[M-H]- 177.07284 137.1
[M+NH4]+ 196.11394 154.7
[M+K]+ 217.04328 140.9
[M+H-H2O]+ 161.07738 130.8
[M+HCOO]- 223.07832 156.2
[M+CH3COO]- 237.09397 176.6
[M+Na-2H]- 199.05479 139.7
[M]+ 178.07957 135.2
[M]- 178.08067 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