CID 86494

16978-11-3

Structural Information

Molecular Formula

C₁₁H₁₈O₃

SMILES

CC(=O)C1CC(C1(C)C)CC(=O)OC

InChI

InChI=1S/C11H18O3/c1-7(12)9-5-8(11(9,2)3)6-10(13)14-4/h8-9H,5-6H2,1-4H3

InChIKey

DVAHCHCZPNEYNF-UHFFFAOYSA-N

Compound name

methyl 2-(3-acetyl-2,2-dimethylcyclobutyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 198.1256 Da
Monoisotopic Mass: 1.3
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]+	199.132876	144.8
[M+Na]+	221.114818	150.8
[M-H]-	197.118324	148.7
[M+NH4]+	216.159423	160.0
[M+K]+	237.088758	153.6
[M+H-H2O]+	181.122860	136.2
[M+HCOO]-	243.123801	164.3
[M+CH3COO]-	257.139451	190.5
[M+Na-2H]-	219.100266	146.4
[M]+	198.12505142	156.2
[M]-	198.12614858	156.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe