CID 6437751

61931-78-0

Structural Information

Molecular Formula
C12H18O2
SMILES
CC(=C)C(C/C=C(\C)/C=C)OC(=O)C
InChI
InChI=1S/C12H18O2/c1-6-10(4)7-8-12(9(2)3)14-11(5)13/h6-7,12H,1-2,8H2,3-5H3/b10-7+
InChIKey
ROSNLJMZUQKTFF-JXMROGBWSA-N
Compound name
[(5E)-2,6-dimethylocta-1,5,7-trien-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4
Patents

194.13068 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.137956 146.4
[M+Na]+ 217.119898 151.7
[M-H]- 193.123404 146.3
[M+NH4]+ 212.164503 165.9
[M+K]+ 233.093838 150.3
[M+H-H2O]+ 177.127940 141.6
[M+HCOO]- 239.128881 165.7
[M+CH3COO]- 253.144531 187.7
[M+Na-2H]- 215.105346 145.6
[M]+ 194.13013142 147.4
[M]- 194.13122858 147.4
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