CID 3779933

4-(2-methoxycarbonylethyl)benzeneboronic acid

Structural Information

Molecular Formula
C10H13BO4
SMILES
B(C1=CC=C(C=C1)CCC(=O)OC)(O)O
InChI
InChI=1S/C10H13BO4/c1-15-10(12)7-4-8-2-5-9(6-3-8)11(13)14/h2-3,5-6,13-14H,4,7H2,1H3
InChIKey
XRKIHUXCUIFHAS-UHFFFAOYSA-N
Compound name
[4-(3-methoxy-3-oxopropyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1265
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

No literature data available for this compound.

Patent stripe

patents stripe