CID 92001

56058-30-1

Structural Information

Molecular Formula
C13H18O5
SMILES
CCOC(=O)C1CC(C(=O)C=C1C)C(=O)OCC
InChI
InChI=1S/C13H18O5/c1-4-17-12(15)9-7-10(13(16)18-5-2)11(14)6-8(9)3/h6,9-10H,4-5,7H2,1-3H3
InChIKey
IDMHGIAPITVDPT-UHFFFAOYSA-N
Compound name
diethyl 4-methyl-6-oxocyclohex-4-ene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

254.11542 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.12270 154.2
[M+Na]+ 277.10464 160.9
[M-H]- 253.10814 157.7
[M+NH4]+ 272.14924 171.6
[M+K]+ 293.07858 160.5
[M+H-H2O]+ 237.11268 148.4
[M+HCOO]- 299.11362 174.3
[M+CH3COO]- 313.12927 195.8
[M+Na-2H]- 275.09009 154.3
[M]+ 254.11487 157.7
[M]- 254.11597 157.7
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