CID 15885787

5(4h)-isoxazolone

Structural Information

Molecular Formula
C3H3NO2
SMILES
C1C=NOC1=O
InChI
InChI=1S/C3H3NO2/c5-3-1-2-4-6-3/h2H,1H2
InChIKey
QBWUTXXJFOIVME-UHFFFAOYSA-N
Compound name
4H-1,2-oxazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

943
Patents

85.01638 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 86.023656 109.0
[M+Na]+ 108.00560 118.1
[M-H]- 84.009104 112.1
[M+NH4]+ 103.05020 131.8
[M+K]+ 123.97954 119.6
[M+H-H2O]+ 68.013640 103.8
[M+HCOO]- 130.01458 133.2
[M+CH3COO]- 144.03023 159.3
[M+Na-2H]- 105.99105 118.0
[M]+ 85.015831 109.2
[M]- 85.016929 109.2
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