CID 3020201

4-(2,6-dimethyl-1,5-heptadien-1-yl)-2,6-heptanedione

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
1
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]+ 251.20056 164.7
[M+Na]+ 273.18250 168.2
[M-H]- 249.18600 163.9
[M+NH4]+ 268.22710 181.8
[M+K]+ 289.15644 166.2
[M+H-H2O]+ 233.19054 159.3
[M+HCOO]- 295.19148 181.7
[M+CH3COO]- 309.20713 200.6
[M+Na-2H]- 271.16795 160.6
[M]+ 250.19273 166.6
[M]- 250.19383 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.