CID 22240187

196861-31-1

Structural Information

Molecular Formula

C₉H₁₁BO₂

SMILES

B(C1=CC2=C(CCC2)C=C1)(O)O

InChI

InChI=1S/C9H11BO2/c11-10(12)9-5-4-7-2-1-3-8(7)6-9/h4-6,11-12H,1-3H2

InChIKey

QWMCFBNRPCHLHT-UHFFFAOYSA-N

Compound name

2,3-dihydro-1H-inden-5-ylboronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 97
Patents: 162.0852 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]+	163.09248	132.3
[M+Na]+	185.07442	139.4
[M-H]-	161.07792	134.2
[M+NH4]+	180.11902	154.6
[M+K]+	201.04836	136.6
[M+H-H2O]+	145.08246	127.7
[M+HCOO]-	207.08340	152.3
[M+CH3COO]-	221.09905	172.3
[M+Na-2H]-	183.05987	137.1
[M]+	162.08465	129.5
[M]-	162.08575	129.5

Literature stripe

literature stripe

Patent stripe

patents stripe