CID 12777256

83725-78-4

Structural Information

Molecular Formula

C₉H₈N₂O₂

SMILES

CC1=CC=C(C=C1)C2=NNC(=O)O2

InChI

InChI=1S/C9H8N2O2/c1-6-2-4-7(5-3-6)8-10-11-9(12)13-8/h2-5H,1H3,(H,11,12)

InChIKey

DYYZGRGLBXGSSQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 176.05858 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]+	177.065856	133.2
[M+Na]+	199.047798	143.8
[M-H]-	175.051304	137.5
[M+NH4]+	194.092403	150.7
[M+K]+	215.021738	141.4
[M+H-H2O]+	159.055840	126.0
[M+HCOO]-	221.056781	155.7
[M+CH3COO]-	235.072431	147.4
[M+Na-2H]-	197.033246	140.1
[M]+	176.05803142	134.0
[M]-	176.05912858	134.0

Literature stripe

literature stripe

Patent stripe

patents stripe