CID 13568448

3,5-dichlorobenzo[d]isoxazole

Structural Information

Molecular Formula

C₇H₃Cl₂NO

SMILES

C1=CC2=C(C=C1Cl)C(=NO2)Cl

InChI

InChI=1S/C7H3Cl2NO/c8-4-1-2-6-5(3-4)7(9)10-11-6/h1-3H

InChIKey

PJMDBZXSQGQSDQ-UHFFFAOYSA-N

Compound name

3,5-dichloro-1,2-benzoxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 186.95917 Da
Monoisotopic Mass: 3.3
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]+	187.96645	129.4
[M+Na]+	209.94839	146.4
[M+NH4]+	204.99299	139.8
[M+K]+	225.92233	140.2
[M-H]-	185.95189	133.2
[M+Na-2H]-	207.93384	137.4
[M]+	186.95862	133.7
[M]-	186.95972	133.7

Literature stripe

literature stripe

Patent stripe

patents stripe