CID 17925331

4-(2-ethoxy-2-oxoethoxy)benzeneboronic acid

Structural Information

Molecular Formula
C10H13BO5
SMILES
B(C1=CC=C(C=C1)OCC(=O)OCC)(O)O
InChI
InChI=1S/C10H13BO5/c1-2-15-10(12)7-16-9-5-3-8(4-6-9)11(13)14/h3-6,13-14H,2,7H2,1H3
InChIKey
MECJJOCHJYCOJS-UHFFFAOYSA-N
Compound name
[4-(2-ethoxy-2-oxoethoxy)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

85
Patents

224.0856 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.09288 146.5
[M+Na]+ 247.07482 152.6
[M-H]- 223.07832 147.3
[M+NH4]+ 242.11942 163.2
[M+K]+ 263.04876 151.7
[M+H-H2O]+ 207.08286 140.4
[M+HCOO]- 269.08380 166.8
[M+CH3COO]- 283.09945 183.2
[M+Na-2H]- 245.06027 149.7
[M]+ 224.08505 148.9
[M]- 224.08615 148.9
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