CID 16455310

142048-60-0

Structural Information

Molecular Formula

C₉H₇ClN₂O₂

SMILES

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

InChI

InChI=1S/C9H7ClN2O2/c10-7-3-1-6(2-4-7)9-12-11-8(13)5-14-9/h1-4H,5H2,(H,11,13)

InChIKey

KJVIHPYFNTTZFV-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)-4H-1,3,4-oxadiazin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 210.0196 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]+	211.02688	141.3
[M+Na]+	233.00882	150.5
[M-H]-	209.01232	144.5
[M+NH4]+	228.05342	156.1
[M+K]+	248.98276	146.7
[M+H-H2O]+	193.01686	133.8
[M+HCOO]-	255.01780	155.3
[M+CH3COO]-	269.03345	153.6
[M+Na-2H]-	230.99427	148.4
[M]+	210.01905	140.4
[M]-	210.02015	140.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe