CID 45790002

4-ethoxycarbonylmethylphenylboronic acid

Structural Information

Molecular Formula
C10H13BO4
SMILES
B(C1=CC=C(C=C1)CC(=O)OCC)(O)O
InChI
InChI=1S/C10H13BO4/c1-2-15-10(12)7-8-3-5-9(6-4-8)11(13)14/h3-6,13-14H,2,7H2,1H3
InChIKey
RDIRUZGSOKLANG-UHFFFAOYSA-N
Compound name
[4-(2-ethoxy-2-oxoethyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

151
Patents

208.09068 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.09796 143.8
[M+Na]+ 231.07990 150.2
[M-H]- 207.08340 144.7
[M+NH4]+ 226.12450 161.3
[M+K]+ 247.05384 148.6
[M+H-H2O]+ 191.08794 138.1
[M+HCOO]- 253.08888 163.9
[M+CH3COO]- 267.10453 181.1
[M+Na-2H]- 229.06535 147.0
[M]+ 208.09013 144.8
[M]- 208.09123 144.8
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