CID 27536

15911-11-2

Structural Information

Molecular Formula
C9H11NO4
SMILES
CCOC(=O)C1=NOC(=C1C(=O)C)C
InChI
InChI=1S/C9H11NO4/c1-4-13-9(12)8-7(5(2)11)6(3)14-10-8/h4H2,1-3H3
InChIKey
KABXFHWGNZLDTD-UHFFFAOYSA-N
Compound name
ethyl 4-acetyl-5-methyl-1,2-oxazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

197.0688 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.07608 139.3
[M+Na]+ 220.05802 148.5
[M-H]- 196.06152 143.0
[M+NH4]+ 215.10262 158.2
[M+K]+ 236.03196 149.5
[M+H-H2O]+ 180.06606 133.6
[M+HCOO]- 242.06700 161.8
[M+CH3COO]- 256.08265 183.8
[M+Na-2H]- 218.04347 142.5
[M]+ 197.06825 144.9
[M]- 197.06935 144.9
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