CID 2734363

3-(isopropoxycarbonyl)benzeneboronic acid

Structural Information

Molecular Formula
C10H13BO4
SMILES
B(C1=CC(=CC=C1)C(=O)OC(C)C)(O)O
InChI
InChI=1S/C10H13BO4/c1-7(2)15-10(12)8-4-3-5-9(6-8)11(13)14/h3-7,13-14H,1-2H3
InChIKey
HXVODQWMURGQMP-UHFFFAOYSA-N
Compound name
(3-propan-2-yloxycarbonylphenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

208.09068 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.097956 143.7
[M+Na]+ 231.079898 149.8
[M-H]- 207.083404 144.7
[M+NH4]+ 226.124503 161.1
[M+K]+ 247.053838 148.8
[M+H-H2O]+ 191.087940 138.2
[M+HCOO]- 253.088881 162.8
[M+CH3COO]- 267.104531 182.1
[M+Na-2H]- 229.065346 145.7
[M]+ 208.09013142 144.0
[M]- 208.09122858 144.0
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