CID 152825185

Methyl 4-ethyl-4-methyl-2-oxocyclohexane-1-carboxylate

Structural Information

Molecular Formula

C₁₁H₁₈O₃

SMILES

CCC1(CCC(C(=O)C1)C(=O)OC)C

InChI

InChI=1S/C11H18O3/c1-4-11(2)6-5-8(9(12)7-11)10(13)14-3/h8H,4-7H2,1-3H3

InChIKey

SUYNJYUSBOINHK-UHFFFAOYSA-N

Compound name

methyl 4-ethyl-4-methyl-2-oxocyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 198.1256 Da
Monoisotopic Mass: 2.4
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]+	199.132876	142.6
[M+Na]+	221.114818	149.2
[M-H]-	197.118324	146.0
[M+NH4]+	216.159423	164.2
[M+K]+	237.088758	148.7
[M+H-H2O]+	181.122860	138.2
[M+HCOO]-	243.123801	162.3
[M+CH3COO]-	257.139451	184.8
[M+Na-2H]-	219.100266	145.7
[M]+	198.12505142	142.4
[M]-	198.12614858	142.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.