CID 442460

Isobornyl acetate

Structural Information

Molecular Formula

C₁₂H₂₀O₂

SMILES

CC(=O)O[C@@H]1CC2CCC1(C2(C)C)C

InChI

InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9?,10-,12?/m1/s1

InChIKey

KGEKLUUHTZCSIP-SQLBVSGCSA-N

Compound name

[(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 153
References: 22776
Patents: 196.14633 Da
Monoisotopic Mass: 3.3
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]+	197.15361	146.3
[M+Na]+	219.13555	154.8
[M-H]-	195.13905	149.6
[M+NH4]+	214.18015	175.2
[M+K]+	235.10949	152.9
[M+H-H2O]+	179.14359	143.9
[M+HCOO]-	241.14453	166.1
[M+CH3COO]-	255.16018	185.5
[M+Na-2H]-	217.12100	149.3
[M]+	196.14578	148.0
[M]-	196.14688	148.0

Literature stripe

literature stripe

Patent stripe

patents stripe