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
2
Annotation Hits

0
References

397
Patents

236.17763 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.18491 159.0
[M+Na]+ 259.16685 168.8
[M+NH4]+ 254.21145 166.3
[M+K]+ 275.14079 162.4
[M-H]- 235.17035 160.0
[M+Na-2H]- 257.15230 162.3
[M]+ 236.17708 160.4
[M]- 236.17818 160.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe