CID 25113547

7778-96-3

Structural Information

Molecular Formula
C15H28O2
SMILES
C[C@@H](CCCC(=C)C)CCOC(=O)CC(C)C
InChI
InChI=1S/C15H28O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h13-14H,1,6-11H2,2-5H3/t14-/m0/s1
InChIKey
OZAWINZSOFVOBJ-AWEZNQCLSA-N
Compound name
[(3S)-3,7-dimethyloct-7-enyl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

128
Patents

240.20892 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.216196 164.2
[M+Na]+ 263.198138 167.6
[M-H]- 239.201644 163.3
[M+NH4]+ 258.242743 181.9
[M+K]+ 279.172078 166.6
[M+H-H2O]+ 223.206180 158.6
[M+HCOO]- 285.207121 182.1
[M+CH3COO]- 299.222771 199.2
[M+Na-2H]- 261.183586 161.6
[M]+ 240.20837142 167.8
[M]- 240.20946858 167.8
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