CID 681971

62382-85-8

Structural Information

Molecular Formula

C₉H₇ClN₂O₂S

SMILES

C1=CC(=CC=C1OCC2=NNC(=S)O2)Cl

InChI

InChI=1S/C9H7ClN2O2S/c10-6-1-3-7(4-2-6)13-5-8-11-12-9(15)14-8/h1-4H,5H2,(H,12,15)

InChIKey

PDXDDOYYKNFNDC-UHFFFAOYSA-N

Compound name

5-[(4-chlorophenoxy)methyl]-3H-1,3,4-oxadiazole-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 8
Patents: 241.99167 Da
Monoisotopic Mass: 2.7
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]+	242.99895	146.9
[M+Na]+	264.98089	158.6
[M-H]-	240.98439	151.4
[M+NH4]+	260.02549	163.4
[M+K]+	280.95483	153.9
[M+H-H2O]+	224.98893	140.7
[M+HCOO]-	286.98987	159.8
[M+CH3COO]-	301.00552	160.1
[M+Na-2H]-	262.96634	149.9
[M]+	241.99112	151.7
[M]-	241.99222	151.7

Literature stripe

literature stripe

Patent stripe

patents stripe