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

7
Patents

353.15652 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.16380 177.8
[M+Na]+ 376.14574 186.6
[M-H]- 352.14924 186.5
[M+NH4]+ 371.19034 195.5
[M+K]+ 392.11968 185.8
[M+H-H2O]+ 336.15378 174.6
[M+HCOO]- 398.15472 192.0
[M+CH3COO]- 412.17037 213.6
[M+Na-2H]- 374.13119 181.9
[M]+ 353.15597 185.0
[M]- 353.15707 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