CID 46739040

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

Structural Information

Molecular Formula
C20H24BNO3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)C(=O)NCC3=CC=CC=C3
InChI
InChI=1S/C20H24BNO3/c1-19(2)20(3,4)25-21(24-19)17-12-8-11-16(13-17)18(23)22-14-15-9-6-5-7-10-15/h5-13H,14H2,1-4H3,(H,22,23)
InChIKey
FIKRNCQRGXLNPR-UHFFFAOYSA-N
Compound name
N-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

337.18494 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.19222 179.4
[M+Na]+ 360.17416 186.4
[M-H]- 336.17766 190.7
[M+NH4]+ 355.21876 195.8
[M+K]+ 376.14810 185.2
[M+H-H2O]+ 320.18220 172.4
[M+HCOO]- 382.18314 199.8
[M+CH3COO]- 396.19879 212.2
[M+Na-2H]- 358.15961 182.9
[M]+ 337.18439 181.7
[M]- 337.18549 181.7
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