CID 21967387

(3z,6e)-8-ocimenyl acetate

Structural Information

Molecular Formula
C12H18O2
SMILES
C/C(=C\C/C=C(/C)\C=C)/COC(=O)C
InChI
InChI=1S/C12H18O2/c1-5-10(2)7-6-8-11(3)9-14-12(4)13/h5,7-8H,1,6,9H2,2-4H3/b10-7-,11-8+
InChIKey
RNKUOBQYBVPNSU-BDLVGCLISA-N
Compound name
[(2E,5Z)-2,6-dimethylocta-2,5,7-trienyl] acetate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

340
Patents

194.13068 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.137956 147.0
[M+Na]+ 217.119898 152.6
[M-H]- 193.123404 146.8
[M+NH4]+ 212.164503 166.6
[M+K]+ 233.093838 150.7
[M+H-H2O]+ 177.127940 142.1
[M+HCOO]- 239.128881 167.3
[M+CH3COO]- 253.144531 186.1
[M+Na-2H]- 215.105346 147.4
[M]+ 194.13013142 148.5
[M]- 194.13122858 148.5
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