CID 140340

3-bromo-5-carbethoxy-4,6-dimethyl-2-pyrone

Structural Information

Molecular Formula
C10H11BrO4
SMILES
CCOC(=O)C1=C(OC(=O)C(=C1C)Br)C
InChI
InChI=1S/C10H11BrO4/c1-4-14-9(12)7-5(2)8(11)10(13)15-6(7)3/h4H2,1-3H3
InChIKey
YMOPMHLWTLUFGX-UHFFFAOYSA-N
Compound name
ethyl 5-bromo-2,4-dimethyl-6-oxopyran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

12
Patents

273.98407 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.991346 146.1
[M+Na]+ 296.973288 159.7
[M-H]- 272.976794 154.0
[M+NH4]+ 292.017893 165.6
[M+K]+ 312.947228 150.8
[M+H-H2O]+ 256.981330 146.0
[M+HCOO]- 318.982271 167.0
[M+CH3COO]- 332.997921 195.5
[M+Na-2H]- 294.958736 151.9
[M]+ 273.98352142 170.3
[M]- 273.98461858 170.3
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