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

418
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 158.9
[M+Na]+ 259.16685 162.9
[M-H]- 235.17035 161.3
[M+NH4]+ 254.21145 176.7
[M+K]+ 275.14079 160.7
[M+H-H2O]+ 219.17489 152.7
[M+HCOO]- 281.17583 177.5
[M+CH3COO]- 295.19148 194.0
[M+Na-2H]- 257.15230 158.8
[M]+ 236.17708 158.6
[M]- 236.17818 158.6
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