CID 13782253

80269-67-6

Structural Information

Molecular Formula

C₁₂H₁₆O₇

SMILES

COC(=O)C1CC(CCC1=O)(C(=O)OC)C(=O)OC

InChI

InChI=1S/C12H16O7/c1-17-9(14)7-6-12(10(15)18-2,11(16)19-3)5-4-8(7)13/h7H,4-6H2,1-3H3

InChIKey

VNMXZSWOKNCHAM-UHFFFAOYSA-N

Compound name

trimethyl 4-oxocyclohexane-1,1,3-tricarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 272.0896 Da
Monoisotopic Mass: 0.3
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]+	273.09688	153.8
[M+Na]+	295.07882	159.8
[M-H]-	271.08232	157.0
[M+NH4]+	290.12342	171.8
[M+K]+	311.05276	161.3
[M+H-H2O]+	255.08686	149.1
[M+HCOO]-	317.08780	172.4
[M+CH3COO]-	331.10345	195.3
[M+Na-2H]-	293.06427	154.9
[M]+	272.08905	157.2
[M]-	272.09015	157.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe