CID 76918

Ethyl isodehydroacetate

Structural Information

Molecular Formula
C10H12O4
SMILES
CCOC(=O)C1=C(OC(=O)C=C1C)C
InChI
InChI=1S/C10H12O4/c1-4-13-10(12)9-6(2)5-8(11)14-7(9)3/h5H,4H2,1-3H3
InChIKey
FBPWNVQUVXSXKS-UHFFFAOYSA-N
Compound name
ethyl 2,4-dimethyl-6-oxopyran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

48
Patents

196.07356 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.08084 136.8
[M+Na]+ 219.06278 147.0
[M-H]- 195.06628 142.2
[M+NH4]+ 214.10738 155.7
[M+K]+ 235.03672 147.3
[M+H-H2O]+ 179.07082 131.3
[M+HCOO]- 241.07176 160.5
[M+CH3COO]- 255.08741 184.6
[M+Na-2H]- 217.04823 142.4
[M]+ 196.07301 142.7
[M]- 196.07411 142.7
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