CID 22033

5790-90-9

Structural Information

Molecular Formula

C₈H₆ClNO₂

SMILES

CN1C2=C(C=CC(=C2)Cl)OC1=O

InChI

InChI=1S/C8H6ClNO2/c1-10-6-4-5(9)2-3-7(6)12-8(10)11/h2-4H,1H3

InChIKey

VORWOQGVKPXSCM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 60
Patents: 183.00871 Da
Monoisotopic Mass: 1.9
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]+	184.015986	130.4
[M+Na]+	205.997928	144.6
[M-H]-	182.001434	135.7
[M+NH4]+	201.042533	152.3
[M+K]+	221.971868	141.5
[M+H-H2O]+	166.005970	125.7
[M+HCOO]-	228.006911	151.1
[M+CH3COO]-	242.022561	146.5
[M+Na-2H]-	203.983376	138.9
[M]+	183.00816142	137.3
[M]-	183.00925858	137.3

Literature stripe

literature stripe

Patent stripe

patents stripe