CID 549414

Ethyl 6-methyl-2-oxo-3-cyclohexene-1-carboxylate (mixture of isomers)

Structural Information

Molecular Formula
C10H14O3
SMILES
CCOC(=O)C1C(CC=CC1=O)C
InChI
InChI=1S/C10H14O3/c1-3-13-10(12)9-7(2)5-4-6-8(9)11/h4,6-7,9H,3,5H2,1-2H3
InChIKey
CFQIYLYEYJYZEO-UHFFFAOYSA-N
Compound name
ethyl 6-methyl-2-oxocyclohex-3-ene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

182.0943 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.10158 137.4
[M+Na]+ 205.08352 144.6
[M-H]- 181.08702 141.0
[M+NH4]+ 200.12812 157.7
[M+K]+ 221.05746 143.8
[M+H-H2O]+ 165.09156 132.1
[M+HCOO]- 227.09250 158.9
[M+CH3COO]- 241.10815 181.9
[M+Na-2H]- 203.06897 140.7
[M]+ 182.09375 137.9
[M]- 182.09485 137.9
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