CID 67500708

(5,6,7,8-tetrahydroquinolin-3-yl)boronic acid

Structural Information

Molecular Formula

C₉H₁₂BNO₂

SMILES

B(C1=CC2=C(CCCC2)N=C1)(O)O

InChI

InChI=1S/C9H12BNO2/c12-10(13)8-5-7-3-1-2-4-9(7)11-6-8/h5-6,12-13H,1-4H2

InChIKey

PDBWANDLFNUVJH-UHFFFAOYSA-N

Compound name

5,6,7,8-tetrahydroquinolin-3-ylboronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 177.09612 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]+	178.10340	135.7
[M+Na]+	200.08534	141.9
[M-H]-	176.08884	135.7
[M+NH4]+	195.12994	154.1
[M+K]+	216.05928	139.1
[M+H-H2O]+	160.09338	129.6
[M+HCOO]-	222.09432	152.2
[M+CH3COO]-	236.10997	175.4
[M+Na-2H]-	198.07079	142.1
[M]+	177.09557	131.3
[M]-	177.09667	131.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe