CID 3024704

1,1,5-trimethylheptyl isovalerate

Structural Information

Molecular Formula
C15H30O2
SMILES
CCC(C)CCCC(C)(C)OC(=O)CC(C)C
InChI
InChI=1S/C15H30O2/c1-7-13(4)9-8-10-15(5,6)17-14(16)11-12(2)3/h12-13H,7-11H2,1-6H3
InChIKey
ZUDNDYNFMGZVBR-UHFFFAOYSA-N
Compound name
2,6-dimethyloctan-2-yl 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.22458 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.231856 164.3
[M+Na]+ 265.213798 168.1
[M-H]- 241.217304 163.7
[M+NH4]+ 260.258403 182.2
[M+K]+ 281.187738 167.7
[M+H-H2O]+ 225.221840 159.3
[M+HCOO]- 287.222781 181.4
[M+CH3COO]- 301.238431 199.5
[M+Na-2H]- 263.199246 163.8
[M]+ 242.22403142 168.8
[M]- 242.22512858 168.8
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

No patent data available for this compound.