CID 17998928

3-hydroxy-4-(methoxycarbonyl)phenylboronic acid pinacol ester

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
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

literature stripe

Patent stripe

patents stripe