CID 448651

3-hydroxyisoxazole-4-carboxylic acid

Structural Information

Molecular Formula
C4H3NO4
SMILES
C1=C(C(=O)NO1)C(=O)O
InChI
InChI=1S/C4H3NO4/c6-3-2(4(7)8)1-9-5-3/h1H,(H,5,6)(H,7,8)
InChIKey
JLPHBZYAQYOJND-UHFFFAOYSA-N
Compound name
3-oxo-1,2-oxazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

99
Patents

129.00621 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.01349 118.4
[M+Na]+ 151.99543 128.0
[M-H]- 127.99893 119.5
[M+NH4]+ 147.04003 138.1
[M+K]+ 167.96937 127.8
[M+H-H2O]+ 112.00347 113.3
[M+HCOO]- 174.00441 140.3
[M+CH3COO]- 188.02006 162.2
[M+Na-2H]- 149.98088 124.9
[M]+ 129.00566 118.6
[M]- 129.00676 118.6
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