CID 21149526

70007-83-9

Structural Information

Molecular Formula
C10H12O4
SMILES
CCOC(=O)CC1=CC(=CC(=O)O1)C
InChI
InChI=1S/C10H12O4/c1-3-13-9(11)6-8-4-7(2)5-10(12)14-8/h4-5H,3,6H2,1-2H3
InChIKey
HOAPSQMFSMCEOX-UHFFFAOYSA-N
Compound name
ethyl 2-(4-methyl-6-oxopyran-2-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.07356 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.080836 137.8
[M+Na]+ 219.062778 147.0
[M-H]- 195.066284 142.8
[M+NH4]+ 214.107383 156.4
[M+K]+ 235.036718 147.3
[M+H-H2O]+ 179.070820 132.0
[M+HCOO]- 241.071761 161.5
[M+CH3COO]- 255.087411 183.3
[M+Na-2H]- 217.048226 144.0
[M]+ 196.07301142 143.2
[M]- 196.07410858 143.2
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

No patent data available for this compound.