CID 79020

487-51-4

Structural Information

Molecular Formula

C₁₀H₁₄O₃

SMILES

CCOC(=O)C1CCC(=O)C=C1C

InChI

InChI=1S/C10H14O3/c1-3-13-10(12)9-5-4-8(11)6-7(9)2/h6,9H,3-5H2,1-2H3

InChIKey

VLTANIMRIRCCOQ-UHFFFAOYSA-N

Compound name

ethyl 2-methyl-4-oxocyclohex-2-ene-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 175
Patents: 182.0943 Da
Monoisotopic Mass: 0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe