CID 17750257

3-(methoxycarbonyl)pyridine-5-boronic acid, pinacol ester

Structural Information

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

151
Patents

263.13287 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.140146 153.3
[M+Na]+ 286.122088 162.8
[M-H]- 262.125594 160.9
[M+NH4]+ 281.166693 172.3
[M+K]+ 302.096028 164.1
[M+H-H2O]+ 246.130130 148.2
[M+HCOO]- 308.131071 172.8
[M+CH3COO]- 322.146721 195.2
[M+Na-2H]- 284.107536 158.6
[M]+ 263.13232142 158.6
[M]- 263.13341858 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

literature stripe

Patent stripe

patents stripe