CID 153000

3-methylisoxazol-5-one

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)ON1

InChI

InChI=1S/C4H5NO2/c1-3-2-4(6)7-5-3/h2,5H,1H3

InChIKey

BMPXDMCZKAPJDC-UHFFFAOYSA-N

Compound name

3-methyl-2H-1,2-oxazol-5-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 402
Patents: 99.03203 Da
Monoisotopic Mass: 0.7
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]+	100.039306	112.6
[M+Na]+	122.021248	122.9
[M-H]-	98.024754	114.9
[M+NH4]+	117.065853	134.6
[M+K]+	137.995188	122.8
[M+H-H2O]+	82.029290	107.7
[M+HCOO]-	144.030231	136.4
[M+CH3COO]-	158.045881	160.5
[M+Na-2H]-	120.006696	120.9
[M]+	99.03148142	113.1
[M]-	99.03257858	113.1

Literature stripe

literature stripe

Patent stripe

patents stripe