CID 514321

Chembl3274129

Structural Information

Molecular Formula
C20H30O2
SMILES
CCC(=O)C(CCCCCCC1=CC=C(C=C1)C)C(=O)CC
InChI
InChI=1S/C20H30O2/c1-4-19(21)18(20(22)5-2)11-9-7-6-8-10-17-14-12-16(3)13-15-17/h12-15,18H,4-11H2,1-3H3
InChIKey
JLJIGDXOOQGNSP-UHFFFAOYSA-N
Compound name
4-[6-(4-methylphenyl)hexyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

302.22458 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.23186 178.5
[M+Na]+ 325.21380 181.9
[M-H]- 301.21730 180.6
[M+NH4]+ 320.25840 193.5
[M+K]+ 341.18774 178.6
[M+H-H2O]+ 285.22184 171.2
[M+HCOO]- 347.22278 197.2
[M+CH3COO]- 361.23843 210.3
[M+Na-2H]- 323.19925 176.4
[M]+ 302.22403 182.4
[M]- 302.22513 182.4
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.