CID 201823

3-propylsydnone

Structural Information

Molecular Formula

C₅H₉N₂O₂

SMILES

CCC[N+]1=CC(=O)ON1

InChI

InChI=1S/C5H8N2O2/c1-2-3-7-4-5(8)9-6-7/h4H,2-3H2,1H3/p+1

InChIKey

XAZYOVBOFGJZAL-UHFFFAOYSA-O

Compound name

3-propyl-2H-oxadiazol-3-ium-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 107
Patents: 129.0664 Da
Monoisotopic Mass: 1.1
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]+	130.07368	122.0
[M+Na]+	152.05562	131.8
[M-H]-	128.05912	123.1
[M+NH4]+	147.10022	141.2
[M+K]+	168.02956	126.0
[M+H-H2O]+	112.06366	118.7
[M+HCOO]-	174.06460	144.0
[M+CH3COO]-	188.08025	159.6
[M+Na-2H]-	150.04107	132.1
[M]+	129.06585	122.1
[M]-	129.06695	122.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe