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

360
Patents

194.13068 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.13796 147.0
[M+Na]+ 217.11990 152.6
[M-H]- 193.12340 146.8
[M+NH4]+ 212.16450 166.6
[M+K]+ 233.09384 150.7
[M+H-H2O]+ 177.12794 142.1
[M+HCOO]- 239.12888 167.3
[M+CH3COO]- 253.14453 186.1
[M+Na-2H]- 215.10535 147.4
[M]+ 194.13013 148.5
[M]- 194.13123 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