CID 46739455

5-(ethoxycarbonyl)-6-methylpyridine-3-boronic acid, pinacol ester

Structural Information

Molecular Formula
C15H22BNO4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(N=C2)C)C(=O)OCC
InChI
InChI=1S/C15H22BNO4/c1-7-19-13(18)12-8-11(9-17-10(12)2)16-20-14(3,4)15(5,6)21-16/h8-9H,7H2,1-6H3
InChIKey
JKRVLCLHODKBDC-UHFFFAOYSA-N
Compound name
ethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

291.16418 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.17146 161.3
[M+Na]+ 314.15340 170.8
[M-H]- 290.15690 168.9
[M+NH4]+ 309.19800 179.4
[M+K]+ 330.12734 171.7
[M+H-H2O]+ 274.16144 156.2
[M+HCOO]- 336.16238 180.0
[M+CH3COO]- 350.17803 202.5
[M+Na-2H]- 312.13885 165.0
[M]+ 291.16363 167.7
[M]- 291.16473 167.7
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