CID 155821604

Methyl 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine-4-carboxylate

Structural Information

Molecular Formula
C12H16BNO4
SMILES
B1(OCC(CO1)(C)C)C2=C(C=CN=C2)C(=O)OC
InChI
InChI=1S/C12H16BNO4/c1-12(2)7-17-13(18-8-12)10-6-14-5-4-9(10)11(15)16-3/h4-6H,7-8H2,1-3H3
InChIKey
XNYCAYFNUZTSGH-UHFFFAOYSA-N
Compound name
methyl 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.11723 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.12451 153.8
[M+Na]+ 272.10645 160.8
[M-H]- 248.10995 160.4
[M+NH4]+ 267.15105 168.9
[M+K]+ 288.08039 162.2
[M+H-H2O]+ 232.11449 146.4
[M+HCOO]- 294.11543 171.2
[M+CH3COO]- 308.13108 191.9
[M+Na-2H]- 270.09190 159.9
[M]+ 249.11668 155.5
[M]- 249.11778 155.5
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

No patent data available for this compound.