CID 3020201

84878-53-5

Structural Information

Molecular Formula
C16H26O2
SMILES
CC(=CCCC(=CC(CC(=O)C)CC(=O)C)C)C
InChI
InChI=1S/C16H26O2/c1-12(2)7-6-8-13(3)9-16(10-14(4)17)11-15(5)18/h7,9,16H,6,8,10-11H2,1-5H3
InChIKey
VQJBKPGRSJADAG-UHFFFAOYSA-N
Compound name
4-(2,6-dimethylhepta-1,5-dienyl)heptane-2,6-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

250.19328 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.200556 164.7
[M+Na]+ 273.182498 168.2
[M-H]- 249.186004 163.9
[M+NH4]+ 268.227103 181.8
[M+K]+ 289.156438 166.2
[M+H-H2O]+ 233.190540 159.3
[M+HCOO]- 295.191481 181.7
[M+CH3COO]- 309.207131 200.6
[M+Na-2H]- 271.167946 160.6
[M]+ 250.19273142 166.6
[M]- 250.19382858 166.6
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.