CID 44541676

6-(boc-methylamino)pyridine-3-boronic acid pinacol ester

Structural Information

Molecular Formula
C17H27BN2O4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN=C(C=C2)N(C)C(=O)OC(C)(C)C
InChI
InChI=1S/C17H27BN2O4/c1-15(2,3)22-14(21)20(8)13-10-9-12(11-19-13)18-23-16(4,5)17(6,7)24-18/h9-11H,1-8H3
InChIKey
QGBJKHALDLKAGX-UHFFFAOYSA-N
Compound name
tert-butyl N-methyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

109
Patents

334.2064 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.21368 174.3
[M+Na]+ 357.19562 181.7
[M-H]- 333.19912 182.9
[M+NH4]+ 352.24022 190.9
[M+K]+ 373.16956 184.2
[M+H-H2O]+ 317.20366 169.1
[M+HCOO]- 379.20460 192.3
[M+CH3COO]- 393.22025 214.7
[M+Na-2H]- 355.18107 178.8
[M]+ 334.20585 180.9
[M]- 334.20695 180.9
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