CID 3007340

4-[(4-benzylphenyl)methyl]heptane-3,5-dione

Structural Information

Molecular Formula
C21H24O2
SMILES
CCC(=O)C(CC1=CC=C(C=C1)CC2=CC=CC=C2)C(=O)CC
InChI
InChI=1S/C21H24O2/c1-3-20(22)19(21(23)4-2)15-18-12-10-17(11-13-18)14-16-8-6-5-7-9-16/h5-13,19H,3-4,14-15H2,1-2H3
InChIKey
KQLFODDSXBVOLJ-UHFFFAOYSA-N
Compound name
4-[(4-benzylphenyl)methyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

308.17764 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.18492 176.5
[M+Na]+ 331.16686 180.5
[M-H]- 307.17036 182.1
[M+NH4]+ 326.21146 190.6
[M+K]+ 347.14080 176.4
[M+H-H2O]+ 291.17490 168.1
[M+HCOO]- 353.17584 196.2
[M+CH3COO]- 367.19149 209.0
[M+Na-2H]- 329.15231 176.3
[M]+ 308.17709 177.9
[M]- 308.17819 177.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe