CID 289544

133827-50-6

Structural Information

Molecular Formula
C7H9NO4
SMILES
CCOC(=O)C1=C(NOC1=O)C
InChI
InChI=1S/C7H9NO4/c1-3-11-6(9)5-4(2)8-12-7(5)10/h8H,3H2,1-2H3
InChIKey
QLNYORXNSOZGSD-UHFFFAOYSA-N
Compound name
ethyl 3-methyl-5-oxo-2H-1,2-oxazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

171.05316 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.06044 131.2
[M+Na]+ 194.04238 141.0
[M-H]- 170.04588 133.6
[M+NH4]+ 189.08698 150.4
[M+K]+ 210.01632 141.0
[M+H-H2O]+ 154.05042 125.8
[M+HCOO]- 216.05136 153.7
[M+CH3COO]- 230.06701 174.4
[M+Na-2H]- 192.02783 136.0
[M]+ 171.05261 134.7
[M]- 171.05371 134.7
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