CID 103831

Bttubyggujlpgo-uhfffaoysa-n

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

194.13068 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.137956 145.4
[M+Na]+ 217.119898 151.6
[M-H]- 193.123404 145.4
[M+NH4]+ 212.164503 165.1
[M+K]+ 233.093838 149.7
[M+H-H2O]+ 177.127940 141.1
[M+HCOO]- 239.128881 165.2
[M+CH3COO]- 253.144531 186.1
[M+Na-2H]- 215.105346 147.9
[M]+ 194.13013142 147.3
[M]- 194.13122858 147.3
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

No patent data available for this compound.