CID 46739041

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
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

No literature data available for this compound.

Patent stripe

patents stripe