CID 53217210

6-chloroindole-2-boronic acid, pinacol ester

Structural Information

Molecular Formula

C₁₄H₁₇BClNO₂

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(N2)C=C(C=C3)Cl

InChI

InChI=1S/C14H17BClNO2/c1-13(2)14(3,4)19-15(18-13)12-7-9-5-6-10(16)8-11(9)17-12/h5-8,17H,1-4H3

InChIKey

WYCUFMHCRJWJRE-UHFFFAOYSA-N

Compound name

6-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 277.1041 Da
Monoisotopic Mass: None
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	278.111376	157.9
[M+Na]+	300.093318	170.6
[M-H]-	276.096824	165.6
[M+NH4]+	295.137923	179.7
[M+K]+	316.067258	166.9
[M+H-H2O]+	260.101360	153.9
[M+HCOO]-	322.102301	173.2
[M+CH3COO]-	336.117951	171.9
[M+Na-2H]-	298.078766	162.3
[M]+	277.10355142	163.4
[M]-	277.10464858	163.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe