CID 21779029

Isoxazole-4-carbaldehyde

Structural Information

Molecular Formula
C4H3NO2
SMILES
C1=C(C=NO1)C=O
InChI
InChI=1S/C4H3NO2/c6-2-4-1-5-7-3-4/h1-3H
InChIKey
BLOZNQVFQCOHRW-UHFFFAOYSA-N
Compound name
1,2-oxazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

188
Patents

97.01638 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 98.023656 113.7
[M+Na]+ 120.00560 125.9
[M+NH4]+ 115.05020 122.1
[M+K]+ 135.97954 122.8
[M-H]- 96.009104 115.5
[M+Na-2H]- 117.99105 119.9
[M]+ 97.015831 115.8
[M]- 97.016929 115.8
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