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
1
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]+ 237.22130 162.6
[M+Na]+ 259.20324 166.9
[M-H]- 235.20674 161.9
[M+NH4]+ 254.24784 180.8
[M+K]+ 275.17718 164.1
[M+H-H2O]+ 219.21128 157.7
[M+HCOO]- 281.21222 180.6
[M+CH3COO]- 295.22787 197.3
[M+Na-2H]- 257.18869 162.8
[M]+ 236.21347 165.2
[M]- 236.21457 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.