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

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]+	255.122696	154.2
[M+Na]+	277.104638	160.9
[M-H]-	253.108144	157.7
[M+NH4]+	272.149243	171.6
[M+K]+	293.078578	160.5
[M+H-H2O]+	237.112680	148.4
[M+HCOO]-	299.113621	174.3
[M+CH3COO]-	313.129271	195.8
[M+Na-2H]-	275.090086	154.3
[M]+	254.11487142	157.7
[M]-	254.11596858	157.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe