CID 14439317

Ethyl 5-formylisoxazole-3-carboxylate

Structural Information

Molecular Formula
C7H7NO4
SMILES
CCOC(=O)C1=NOC(=C1)C=O
InChI
InChI=1S/C7H7NO4/c1-2-11-7(10)6-3-5(4-9)12-8-6/h3-4H,2H2,1H3
InChIKey
AGGPRSBKBRLUMV-UHFFFAOYSA-N
Compound name
ethyl 5-formyl-1,2-oxazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

169.0375 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.044776 130.4
[M+Na]+ 192.026718 139.7
[M-H]- 168.030224 133.8
[M+NH4]+ 187.071323 150.1
[M+K]+ 208.000658 140.7
[M+H-H2O]+ 152.034760 124.5
[M+HCOO]- 214.035701 154.5
[M+CH3COO]- 228.051351 175.6
[M+Na-2H]- 190.012166 136.5
[M]+ 169.03695142 135.4
[M]- 169.03804858 135.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe