CID 170745

Isoxazolin-5-one

Structural Information

Molecular Formula
C3H3NO2
SMILES
C1=CNOC1=O
InChI
InChI=1S/C3H3NO2/c5-3-1-2-4-6-3/h1-2,4H
InChIKey
HZVPJXOQDCOJRJ-UHFFFAOYSA-N
Compound name
2H-1,2-oxazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

1013
Patents

85.01638 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 86.023656 110.1
[M+Na]+ 108.00560 121.9
[M+NH4]+ 103.05020 118.3
[M+K]+ 123.97954 119.3
[M-H]- 84.009104 111.4
[M+Na-2H]- 105.99105 115.9
[M]+ 85.015831 111.9
[M]- 85.016929 111.9
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