CID 59593375

5-boc-amino-2-chlorophenylboronic acid pinacol ester

Structural Information

Molecular Formula
C17H25BClNO4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)NC(=O)OC(C)(C)C)Cl
InChI
InChI=1S/C17H25BClNO4/c1-15(2,3)22-14(21)20-11-8-9-13(19)12(10-11)18-23-16(4,5)17(6,7)24-18/h8-10H,1-7H3,(H,20,21)
InChIKey
KFBVAWBHPJEIJX-UHFFFAOYSA-N
Compound name
tert-butyl N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

353.15652 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.163796 177.8
[M+Na]+ 376.145738 186.6
[M-H]- 352.149244 186.5
[M+NH4]+ 371.190343 195.5
[M+K]+ 392.119678 185.8
[M+H-H2O]+ 336.153780 174.6
[M+HCOO]- 398.154721 192.0
[M+CH3COO]- 412.170371 213.6
[M+Na-2H]- 374.131186 181.9
[M]+ 353.15597142 185.0
[M]- 353.15706858 185.0
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