CID 12551755

13627-02-6

Structural Information

Molecular Formula
C4H5NO2
SMILES
CC1=CNC(=O)O1
InChI
InChI=1S/C4H5NO2/c1-3-2-5-4(6)7-3/h2H,1H3,(H,5,6)
InChIKey
QXOLMGWWCMLVEF-UHFFFAOYSA-N
Compound name
5-methyl-3H-1,3-oxazol-2-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

140
Patents

99.03203 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 100.03931 112.6
[M+Na]+ 122.02125 122.9
[M-H]- 98.024754 114.9
[M+NH4]+ 117.06585 134.6
[M+K]+ 137.99519 122.8
[M+H-H2O]+ 82.029290 107.7
[M+HCOO]- 144.03023 136.4
[M+CH3COO]- 158.04588 160.5
[M+Na-2H]- 120.00670 120.9
[M]+ 99.031481 113.1
[M]- 99.032579 113.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe