CID 186114

27584-70-9

Structural Information

Molecular Formula
C3H3NO2
SMILES
C1=COC(=O)N1
InChI
InChI=1S/C3H3NO2/c5-3-4-1-2-6-3/h1-2H,(H,4,5)
InChIKey
XYVMOLOUBJBNBF-UHFFFAOYSA-N
Compound name
3H-1,3-oxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

30032
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 108.3
[M+Na]+ 108.00560 118.0
[M-H]- 84.009104 110.4
[M+NH4]+ 103.05020 130.5
[M+K]+ 123.97954 118.3
[M+H-H2O]+ 68.013640 103.3
[M+HCOO]- 130.01458 132.5
[M+CH3COO]- 144.03023 156.3
[M+Na-2H]- 105.99105 117.8
[M]+ 85.015831 108.1
[M]- 85.016929 108.1
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