CID 53424756

85567-34-6

Structural Information

Molecular Formula

C₁₃H₂₀O₃

SMILES

CC(=O)OCC(=O)C1C2CCC(C2)C1(C)C

InChI

InChI=1S/C13H20O3/c1-8(14)16-7-11(15)12-9-4-5-10(6-9)13(12,2)3/h9-10,12H,4-7H2,1-3H3

InChIKey

MXJCPTYDEJUXMD-UHFFFAOYSA-N

Compound name

[2-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-oxoethyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 224.14125 Da
Monoisotopic Mass: 2.7
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]+	225.148526	154.7
[M+Na]+	247.130468	161.6
[M-H]-	223.133974	157.5
[M+NH4]+	242.175073	180.2
[M+K]+	263.104408	160.0
[M+H-H2O]+	207.138510	151.6
[M+HCOO]-	269.139451	173.5
[M+CH3COO]-	283.155101	190.7
[M+Na-2H]-	245.115916	154.8
[M]+	224.14070142	156.5
[M]-	224.14179858	156.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.