CID 11332690

17790-74-8

Structural Information

Molecular Formula
C9H12O3
SMILES
CCOC(=O)C1CC(=O)C=C1C
InChI
InChI=1S/C9H12O3/c1-3-12-9(11)8-5-7(10)4-6(8)2/h4,8H,3,5H2,1-2H3
InChIKey
FIOFMYNFIRAGTI-UHFFFAOYSA-N
Compound name
ethyl 2-methyl-4-oxocyclopent-2-ene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

168.07864 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.08592 133.9
[M+Na]+ 191.06786 142.4
[M-H]- 167.07136 137.9
[M+NH4]+ 186.11246 156.6
[M+K]+ 207.04180 141.7
[M+H-H2O]+ 151.07590 129.2
[M+HCOO]- 213.07684 157.8
[M+CH3COO]- 227.09249 178.5
[M+Na-2H]- 189.05331 136.5
[M]+ 168.07809 136.1
[M]- 168.07919 136.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe