CID 201825

3-isopropylsydnone

Structural Information

Molecular Formula

C₅H₉N₂O₂

SMILES

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

InChI

InChI=1S/C5H8N2O2/c1-4(2)7-3-5(8)9-6-7/h3-4H,1-2H3/p+1

InChIKey

MOPOHBGHMCTYJK-UHFFFAOYSA-O

Compound name

3-propan-2-yl-2H-oxadiazol-3-ium-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 129.0664 Da
Monoisotopic Mass: 1.0
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	122.2
[M+Na]+	152.05562	131.7
[M-H]-	128.05912	123.4
[M+NH4]+	147.10022	141.4
[M+K]+	168.02956	126.3
[M+H-H2O]+	112.06366	118.9
[M+HCOO]-	174.06460	143.2
[M+CH3COO]-	188.08025	160.3
[M+Na-2H]-	150.04107	131.1
[M]+	129.06585	121.6
[M]-	129.06695	121.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe