CID 109175

2-butyl-2-ethyl-5,7-dimethyl-3,4-octadienal

Structural Information

Molecular Formula
C16H28O
SMILES
CCCCC(CC)(C=C=C(C)CC(C)C)C=O
InChI
InChI=1S/C16H28O/c1-6-8-10-16(7-2,13-17)11-9-15(5)12-14(3)4/h11,13-14H,6-8,10,12H2,1-5H3
InChIKey
ITZDNKGGBCYBBR-UHFFFAOYSA-N
Compound name
2-butyl-2-ethyl-5,7-dimethylocta-3,4-dienal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

236.21402 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.221296 162.6
[M+Na]+ 259.203238 166.9
[M-H]- 235.206744 161.9
[M+NH4]+ 254.247843 180.8
[M+K]+ 275.177178 164.1
[M+H-H2O]+ 219.211280 157.7
[M+HCOO]- 281.212221 180.6
[M+CH3COO]- 295.227871 197.3
[M+Na-2H]- 257.188686 162.8
[M]+ 236.21347142 165.2
[M]- 236.21456858 165.2
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.