CID 3851700

4-(2-ethoxycarbonylethyl)benzeneboronic acid

Structural Information

Molecular Formula
C11H15BO4
SMILES
B(C1=CC=C(C=C1)CCC(=O)OCC)(O)O
InChI
InChI=1S/C11H15BO4/c1-2-16-11(13)8-5-9-3-6-10(7-4-9)12(14)15/h3-4,6-7,14-15H,2,5,8H2,1H3
InChIKey
PRCOGZNDLWXGHB-UHFFFAOYSA-N
Compound name
[4-(3-ethoxy-3-oxopropyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

144
Patents

222.10634 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.11362 148.5
[M+Na]+ 245.09556 154.4
[M-H]- 221.09906 149.2
[M+NH4]+ 240.14016 165.4
[M+K]+ 261.06950 152.6
[M+H-H2O]+ 205.10360 142.6
[M+HCOO]- 267.10454 168.2
[M+CH3COO]- 281.12019 184.1
[M+Na-2H]- 243.08101 151.1
[M]+ 222.10579 149.8
[M]- 222.10689 149.8
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

patents stripe