CID 46738663

2-methoxycarbonyl-5-pyridineboronic acid, pinacol ester

Structural Information

Molecular Formula
C13H18BNO4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN=C(C=C2)C(=O)OC
InChI
InChI=1S/C13H18BNO4/c1-12(2)13(3,4)19-14(18-12)9-6-7-10(15-8-9)11(16)17-5/h6-8H,1-5H3
InChIKey
IXKFGVRURWXXKX-UHFFFAOYSA-N
Compound name
methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

314
Patents

263.13287 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.14015 153.3
[M+Na]+ 286.12209 162.8
[M-H]- 262.12559 160.9
[M+NH4]+ 281.16669 172.3
[M+K]+ 302.09603 164.1
[M+H-H2O]+ 246.13013 148.2
[M+HCOO]- 308.13107 172.8
[M+CH3COO]- 322.14672 195.2
[M+Na-2H]- 284.10754 158.6
[M]+ 263.13232 158.6
[M]- 263.13342 158.6
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