CID 4661376

56157-27-8

Structural Information

Molecular Formula

C₉H₁₂O₄

SMILES

CC1CC(=O)CC(=O)C1C(=O)OC

InChI

InChI=1S/C9H12O4/c1-5-3-6(10)4-7(11)8(5)9(12)13-2/h5,8H,3-4H2,1-2H3

InChIKey

YOELNWPMMURSQH-UHFFFAOYSA-N

Compound name

methyl 2-methyl-4,6-dioxocyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 184.07356 Da
Monoisotopic Mass: 0.5
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]+	185.080836	134.7
[M+Na]+	207.062778	142.4
[M-H]-	183.066284	138.5
[M+NH4]+	202.107383	154.9
[M+K]+	223.036718	142.0
[M+H-H2O]+	167.070820	129.8
[M+HCOO]-	229.071761	155.4
[M+CH3COO]-	243.087411	181.7
[M+Na-2H]-	205.048226	137.1
[M]+	184.07301142	134.6
[M]-	184.07410858	134.6

Literature stripe

literature stripe

Patent stripe

patents stripe