CID 46739692

3-hydroxy-5-(methoxycarbonyl)phenylboronic acid, pinacol ester

Structural Information

Molecular Formula
C14H19BO5
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)O)C(=O)OC
InChI
InChI=1S/C14H19BO5/c1-13(2)14(3,4)20-15(19-13)10-6-9(12(17)18-5)7-11(16)8-10/h6-8,16H,1-5H3
InChIKey
CXTSTJMTRHANCB-UHFFFAOYSA-N
Compound name
methyl 3-hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

278.13257 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.13985 156.6
[M+Na]+ 301.12179 165.9
[M-H]- 277.12529 164.4
[M+NH4]+ 296.16639 175.9
[M+K]+ 317.09573 166.8
[M+H-H2O]+ 261.12983 152.9
[M+HCOO]- 323.13077 175.6
[M+CH3COO]- 337.14642 196.6
[M+Na-2H]- 299.10724 160.9
[M]+ 278.13202 161.8
[M]- 278.13312 161.8
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