CID 29858

19932-84-4

Structural Information

Molecular Formula

C₇H₄ClNO₂

SMILES

C1=CC2=C(C=C1Cl)OC(=O)N2

InChI

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

InChIKey

MATCZHXABVLZIE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 3
References: 247
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]+	170.000336	126.3
[M+Na]+	191.982278	139.5
[M-H]-	167.985784	130.0
[M+NH4]+	187.026883	147.8
[M+K]+	207.956218	135.8
[M+H-H2O]+	151.990320	121.8
[M+HCOO]-	213.991261	145.8
[M+CH3COO]-	228.006911	141.8
[M+Na-2H]-	189.967726	135.6
[M]+	168.99251142	130.6
[M]-	168.99360858	130.6

Literature stripe

literature stripe

Patent stripe

patents stripe