CID 8027233

Ethyl 5-(hydroxymethyl)isoxazole-3-carboxylate

Structural Information

Molecular Formula
C7H9NO4
SMILES
CCOC(=O)C1=NOC(=C1)CO
InChI
InChI=1S/C7H9NO4/c1-2-11-7(10)6-3-5(4-9)12-8-6/h3,9H,2,4H2,1H3
InChIKey
ZWVVVEYXDQMHGQ-UHFFFAOYSA-N
Compound name
ethyl 5-(hydroxymethyl)-1,2-oxazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

336
Patents

171.05316 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.060436 132.6
[M+Na]+ 194.042378 141.2
[M-H]- 170.045884 134.6
[M+NH4]+ 189.086983 151.5
[M+K]+ 210.016318 141.8
[M+H-H2O]+ 154.050420 126.8
[M+HCOO]- 216.051361 154.9
[M+CH3COO]- 230.067011 173.9
[M+Na-2H]- 192.027826 138.1
[M]+ 171.05261142 136.4
[M]- 171.05370858 136.4
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