CID 11116982

1711-61-1

Structural Information

Molecular Formula

C₈H₅ClN₂O₂

SMILES

C1=CC(=CC=C1C2=NNC(=O)O2)Cl

InChI

InChI=1S/C8H5ClN2O2/c9-6-3-1-5(2-4-6)7-10-11-8(12)13-7/h1-4H,(H,11,12)

InChIKey

IBXCIADJXVFGAL-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 92
Patents: 196.00395 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]+	197.01123	135.4
[M+Na]+	218.99317	147.0
[M-H]-	194.99667	139.5
[M+NH4]+	214.03777	152.8
[M+K]+	234.96711	143.2
[M+H-H2O]+	179.00121	128.6
[M+HCOO]-	241.00215	153.3
[M+CH3COO]-	255.01780	149.5
[M+Na-2H]-	216.97862	142.2
[M]+	196.00340	137.7
[M]-	196.00450	137.7

Literature stripe

literature stripe

Patent stripe

patents stripe