CID 11286453

3-isoxazolecarboxylic acid

Structural Information

Molecular Formula
C4H3NO3
SMILES
C1=CON=C1C(=O)O
InChI
InChI=1S/C4H3NO3/c6-4(7)3-1-2-8-5-3/h1-2H,(H,6,7)
InChIKey
UXYRXGFUANQKTA-UHFFFAOYSA-N
Compound name
1,2-oxazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1416
Patents

113.01129 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.01857 116.0
[M+Na]+ 136.00051 125.0
[M-H]- 112.00401 118.1
[M+NH4]+ 131.04511 137.0
[M+K]+ 151.97445 125.9
[M+H-H2O]+ 96.008550 110.7
[M+HCOO]- 158.00949 139.1
[M+CH3COO]- 172.02514 162.2
[M+Na-2H]- 133.98596 123.8
[M]+ 113.01074 117.0
[M]- 113.01184 117.0
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