CID 10176409

113122-96-6

Structural Information

Molecular Formula
C9H12O4
SMILES
CCOC(=O)C1(CC(=O)C=CO1)C
InChI
InChI=1S/C9H12O4/c1-3-12-8(11)9(2)6-7(10)4-5-13-9/h4-5H,3,6H2,1-2H3
InChIKey
NHLRCCGSQOIUOW-UHFFFAOYSA-N
Compound name
ethyl 2-methyl-4-oxo-3H-pyran-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

184.07356 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.080836 135.5
[M+Na]+ 207.062778 143.1
[M-H]- 183.066284 140.0
[M+NH4]+ 202.107383 156.1
[M+K]+ 223.036718 144.3
[M+H-H2O]+ 167.070820 130.9
[M+HCOO]- 229.071761 156.7
[M+CH3COO]- 243.087411 179.3
[M+Na-2H]- 205.048226 142.4
[M]+ 184.07301142 137.7
[M]- 184.07410858 137.7
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