CID 102553

Pinocarvyl acetate

Structural Information

Molecular Formula

C₁₂H₁₈O₂

SMILES

CC(=O)OC1CC2CC(C1=C)C2(C)C

InChI

InChI=1S/C12H18O2/c1-7-10-5-9(12(10,3)4)6-11(7)14-8(2)13/h9-11H,1,5-6H2,2-4H3

InChIKey

UDBAGFUFASPUFS-UHFFFAOYSA-N

Compound name

(6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl) acetate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 66
Patents: 194.13068 Da
Monoisotopic Mass: 2.4
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]+	195.13796	155.1
[M+Na]+	217.11990	160.9
[M-H]-	193.12340	154.6
[M+NH4]+	212.16450	174.6
[M+K]+	233.09384	161.8
[M+H-H2O]+	177.12794	147.4
[M+HCOO]-	239.12888	167.1
[M+CH3COO]-	253.14453	194.1
[M+Na-2H]-	215.10535	161.6
[M]+	194.13013	167.3
[M]-	194.13123	167.3

Literature stripe

literature stripe

Patent stripe

patents stripe