CID 155858921

2580205-13-4

Structural Information

Molecular Formula

C₁₂H₁₈O₃

SMILES

CC(C)(C)OC(=O)C1CC2(C1)CCC2=O

InChI

InChI=1S/C12H18O3/c1-11(2,3)15-10(14)8-6-12(7-8)5-4-9(12)13/h8H,4-7H2,1-3H3

InChIKey

XEYLLMKUAPNTOR-UHFFFAOYSA-N

Compound name

tert-butyl 7-oxospiro[3.3]heptane-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 210.1256 Da
Monoisotopic Mass: 1.2
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]+	211.132876	141.2
[M+Na]+	233.114818	145.2
[M-H]-	209.118324	146.6
[M+NH4]+	228.159423	149.1
[M+K]+	249.088758	150.1
[M+H-H2O]+	193.122860	128.9
[M+HCOO]-	255.123801	157.2
[M+CH3COO]-	269.139451	198.3
[M+Na-2H]-	231.100266	145.2
[M]+	210.12505142	158.1
[M]-	210.12614858	158.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.