CID 50878739

6,8-dichloro-2h-benzo[b][1,4]oxazin-3(4h)-one

Structural Information

Molecular Formula

C₈H₅Cl₂NO₂

SMILES

C1C(=O)NC2=C(O1)C(=CC(=C2)Cl)Cl

InChI

InChI=1S/C8H5Cl2NO2/c9-4-1-5(10)8-6(2-4)11-7(12)3-13-8/h1-2H,3H2,(H,11,12)

InChIKey

NHULZNDEJMIUNY-UHFFFAOYSA-N

Compound name

6,8-dichloro-4H-1,4-benzoxazin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 216.96973 Da
Monoisotopic Mass: 2.1
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]+	217.97701	138.3
[M+Na]+	239.95895	149.2
[M-H]-	215.96245	140.4
[M+NH4]+	235.00355	156.3
[M+K]+	255.93289	144.6
[M+H-H2O]+	199.96699	133.8
[M+HCOO]-	261.96793	147.3
[M+CH3COO]-	275.98358	151.1
[M+Na-2H]-	237.94440	145.2
[M]+	216.96918	139.4
[M]-	216.97028	139.4

Literature stripe

literature stripe

Patent stripe

patents stripe