CID 136125360

1341331-97-2

Structural Information

Molecular Formula

C₃H₃ClN₂O₂

SMILES

C(C1=NOC(=O)N1)Cl

InChI

InChI=1S/C3H3ClN2O2/c4-1-2-5-3(7)8-6-2/h1H2,(H,5,6,7)

InChIKey

VPOOTUMOXXAUAE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 133.98831 Da
Monoisotopic Mass: 0.4
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]+	134.99559	118.9
[M+Na]+	156.97753	130.2
[M-H]-	132.98103	119.6
[M+NH4]+	152.02213	138.8
[M+K]+	172.95147	128.3
[M+H-H2O]+	116.98557	113.4
[M+HCOO]-	178.98651	136.9
[M+CH3COO]-	193.00216	164.3
[M+Na-2H]-	154.96298	126.8
[M]+	133.98776	121.1
[M]-	133.98886	121.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe