CID 89032129

174671-43-3

Structural Information

Molecular Formula

C₇H₆BClO₂

SMILES

B1(C2=C(CO1)C=CC(=C2)Cl)O

InChI

InChI=1S/C7H6BClO2/c9-6-2-1-5-4-11-8(10)7(5)3-6/h1-3,10H,4H2

InChIKey

YXYTZNCLZVURRW-UHFFFAOYSA-N

Compound name

6-chloro-1-hydroxy-3H-2,1-benzoxaborole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 168.01494 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]+	169.02222	128.4
[M+Na]+	191.00416	139.0
[M-H]-	167.00766	132.8
[M+NH4]+	186.04876	151.2
[M+K]+	206.97810	136.1
[M+H-H2O]+	151.01220	124.9
[M+HCOO]-	213.01314	146.0
[M+CH3COO]-	227.02879	143.3
[M+Na-2H]-	188.98961	135.7
[M]+	168.01439	130.4
[M]-	168.01549	130.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe