CID 2733

Chlorzoxazone

Structural Information

Molecular Formula

C₇H₄ClNO₂

SMILES

C1=CC2=C(C=C1Cl)NC(=O)O2

InChI

InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)

InChIKey

TZFWDZFKRBELIQ-UHFFFAOYSA-N

Compound name

5-chloro-3H-1,3-benzoxazol-2-one

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 727
References: 12843
Patents: 168.99306 Da
Monoisotopic Mass: 1.8
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]+	170.00034	126.3
[M+Na]+	191.98228	139.5
[M-H]-	167.98578	130.0
[M+NH4]+	187.02688	147.8
[M+K]+	207.95622	135.8
[M+H-H2O]+	151.99032	121.8
[M+HCOO]-	213.99126	145.8
[M+CH3COO]-	228.00691	141.8
[M+Na-2H]-	189.96773	135.6
[M]+	168.99251	130.6
[M]-	168.99361	130.6

Literature stripe

literature stripe

Patent stripe

patents stripe