CID 69045105

Schembl4439778

Structural Information

Molecular Formula

C₁₃H₂₀O₂

SMILES

CC(=O)OCCC1=CC2CC(C1)C2(C)C

InChI

InChI=1S/C13H20O2/c1-9(14)15-5-4-10-6-11-8-12(7-10)13(11,2)3/h6,11-12H,4-5,7-8H2,1-3H3

InChIKey

XUBVSPOPBDGGES-UHFFFAOYSA-N

Compound name

2-(6,6-dimethyl-3-bicyclo[3.1.1]hept-2-enyl)ethyl acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 208.14633 Da
Monoisotopic Mass: 2.6
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]+	209.15361	160.5
[M+Na]+	231.13555	165.8
[M-H]-	207.13905	159.9
[M+NH4]+	226.18015	179.4
[M+K]+	247.10949	166.8
[M+H-H2O]+	191.14359	152.1
[M+HCOO]-	253.14453	173.6
[M+CH3COO]-	267.16018	196.3
[M+Na-2H]-	229.12100	167.9
[M]+	208.14578	174.8
[M]-	208.14688	174.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe