CID 4136924

55718-76-8

Structural Information

Molecular Formula

C₆H₄BClO₂

SMILES

B1(OC2=CC=CC=C2O1)Cl

InChI

InChI=1S/C6H4BClO2/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H

InChIKey

AZYGEWXDKHFOKB-UHFFFAOYSA-N

Compound name

2-chloro-1,3,2-benzodioxaborole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 403
Patents: 153.99928 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]+	155.00656	123.8
[M+Na]+	176.98850	134.4
[M-H]-	152.99200	129.9
[M+NH4]+	172.03310	146.2
[M+K]+	192.96244	133.6
[M+H-H2O]+	136.99654	120.1
[M+HCOO]-	198.99748	142.2
[M+CH3COO]-	213.01313	139.5
[M+Na-2H]-	174.97395	133.5
[M]+	153.99873	127.4
[M]-	153.99983	127.4

Literature stripe

literature stripe

Patent stripe

patents stripe