CID 16217859

5-methylpyridine-2-boronic acid n-phenyldiethanolamine ester

Structural Information

Molecular Formula
C16H19BN2O2
SMILES
B1(OCCN(CCO1)C2=CC=CC=C2)C3=NC=C(C=C3)C
InChI
InChI=1S/C16H19BN2O2/c1-14-7-8-16(18-13-14)17-20-11-9-19(10-12-21-17)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3
InChIKey
AVMWJACSYAQNDG-UHFFFAOYSA-N
Compound name
2-(5-methylpyridin-2-yl)-6-phenyl-1,3,6,2-dioxazaborocane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

282.15396 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.16124 157.8
[M+Na]+ 305.14318 162.6
[M+NH4]+ 300.18778 160.4
[M+K]+ 321.11712 161.3
[M-H]- 281.14668 160.4
[M+Na-2H]- 303.12863 161.5
[M]+ 282.15341 159.2
[M]- 282.15451 159.2
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