CID 11435490

Myrtenyl acetate

Structural Information

Molecular Formula

C₁₂H₁₈O₂

SMILES

CC(=O)OCC1=CC[C@@H]2C[C@H]1C2(C)C

InChI

InChI=1S/C12H18O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h4,10-11H,5-7H2,1-3H3/t10-,11-/m1/s1

InChIKey

BKATZVAUANSCKN-GHMZBOCLSA-N

Compound name

[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl acetate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 13
References: 757
Patents: 194.13068 Da
Monoisotopic Mass: 2.2
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]+	195.13796	155.6
[M+Na]+	217.11990	161.4
[M-H]-	193.12340	155.2
[M+NH4]+	212.16450	175.1
[M+K]+	233.09384	162.6
[M+H-H2O]+	177.12794	147.4
[M+HCOO]-	239.12888	169.0
[M+CH3COO]-	253.14453	193.4
[M+Na-2H]-	215.10535	163.6
[M]+	194.13013	169.6
[M]-	194.13123	169.6

Literature stripe

literature stripe

Patent stripe

patents stripe