CID 16206161

1,1-dimethyl-5-methyleneheptyl valerate

Structural Information

Molecular Formula
C15H28O2
SMILES
CCCCC(=O)OC(C)(C)CCCC(=C)CC
InChI
InChI=1S/C15H28O2/c1-6-8-11-14(16)17-15(4,5)12-9-10-13(3)7-2/h3,6-12H2,1-2,4-5H3
InChIKey
AHRBCOJLJNGMPZ-UHFFFAOYSA-N
Compound name
(2-methyl-6-methylideneoctan-2-yl) pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.20892 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.216196 163.0
[M+Na]+ 263.198138 167.3
[M-H]- 239.201644 162.3
[M+NH4]+ 258.242743 181.0
[M+K]+ 279.172078 165.8
[M+H-H2O]+ 223.206180 157.9
[M+HCOO]- 285.207121 181.3
[M+CH3COO]- 299.222771 197.8
[M+Na-2H]- 261.183586 163.7
[M]+ 240.20837142 167.5
[M]- 240.20946858 167.5
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

No patent data available for this compound.