CID 123449877

1,3,4,5-tetrahydro-2,1-benzoxaborepin-1-ol

Structural Information

Molecular Formula

C₉H₁₁BO₂

SMILES

B1(C2=CC=CC=C2CCCO1)O

InChI

InChI=1S/C9H11BO2/c11-10-9-6-2-1-4-8(9)5-3-7-12-10/h1-2,4,6,11H,3,5,7H2

InChIKey

VQRAIMCRRQHKIV-UHFFFAOYSA-N

Compound name

1-hydroxy-4,5-dihydro-3H-2,1-benzoxaborepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
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	126.3
[M+Na]+	185.07442	131.7
[M-H]-	161.07792	131.1
[M+NH4]+	180.11902	144.9
[M+K]+	201.04836	134.6
[M+H-H2O]+	145.08246	122.4
[M+HCOO]-	207.08340	145.2
[M+CH3COO]-	221.09905	139.3
[M+Na-2H]-	183.05987	135.0
[M]+	162.08465	121.6
[M]-	162.08575	121.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe