CID 3085812

Myraldyl acetate

Structural Information

Molecular Formula

C₁₅H₂₄O₂

SMILES

CC(=CCCC1=CCC[C@@H](C1)COC(=O)C)C

InChI

InChI=1S/C15H24O2/c1-12(2)6-4-7-14-8-5-9-15(10-14)11-17-13(3)16/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m0/s1

InChIKey

IIUKCYITROTKFB-HNNXBMFYSA-N

Compound name

[(1S)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 346
Patents: 236.17763 Da
Monoisotopic Mass: 3.7
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]+	237.184906	158.9
[M+Na]+	259.166848	162.9
[M-H]-	235.170354	161.3
[M+NH4]+	254.211453	176.7
[M+K]+	275.140788	160.7
[M+H-H2O]+	219.174890	152.7
[M+HCOO]-	281.175831	177.5
[M+CH3COO]-	295.191481	194.0
[M+Na-2H]-	257.152296	158.8
[M]+	236.17708142	158.6
[M]-	236.17817858	158.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe