CID 101027

59373-32-9

Structural Information

Molecular Formula

C₁₀H₁₄O₄

SMILES

CC1(CC(=O)CC(=O)C1C(=O)OC)C

InChI

InChI=1S/C10H14O4/c1-10(2)5-6(11)4-7(12)8(10)9(13)14-3/h8H,4-5H2,1-3H3

InChIKey

SVEBLMFGANLNNQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 198.0892 Da
Monoisotopic Mass: 0.9
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]+	199.096476	137.6
[M+Na]+	221.078418	145.8
[M-H]-	197.081924	141.6
[M+NH4]+	216.123023	159.4
[M+K]+	237.052358	145.5
[M+H-H2O]+	181.086460	133.7
[M+HCOO]-	243.087401	158.0
[M+CH3COO]-	257.103051	184.3
[M+Na-2H]-	219.063866	140.9
[M]+	198.08865142	138.2
[M]-	198.08974858	138.2

Literature stripe

literature stripe

Patent stripe

patents stripe