CID 16218348

[3-(pyrrolidine-1-carbonyl)phenyl]boronic acid pinacol ester

Structural Information

Molecular Formula
C17H24BNO3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)C(=O)N3CCCC3
InChI
InChI=1S/C17H24BNO3/c1-16(2)17(3,4)22-18(21-16)14-9-7-8-13(12-14)15(20)19-10-5-6-11-19/h7-9,12H,5-6,10-11H2,1-4H3
InChIKey
CLPFNNNIZHMNPT-UHFFFAOYSA-N
Compound name
pyrrolidin-1-yl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

301.18494 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.19222 167.5
[M+Na]+ 324.17416 174.4
[M-H]- 300.17766 177.3
[M+NH4]+ 319.21876 186.1
[M+K]+ 340.14810 174.1
[M+H-H2O]+ 284.18220 162.0
[M+HCOO]- 346.18314 184.6
[M+CH3COO]- 360.19879 201.8
[M+Na-2H]- 322.15961 167.8
[M]+ 301.18439 167.9
[M]- 301.18549 167.9
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