CID 457919

1,3-diketone a

Structural Information

Molecular Formula
C22H19NO2
SMILES
CC1=CC(=NC=C1)C(=O)CC(=O)C2=CC=CC(=C2)CC3=CC=CC=C3
InChI
InChI=1S/C22H19NO2/c1-16-10-11-23-20(12-16)22(25)15-21(24)19-9-5-8-18(14-19)13-17-6-3-2-4-7-17/h2-12,14H,13,15H2,1H3
InChIKey
FQCWXXQNGKKETK-UHFFFAOYSA-N
Compound name
1-(3-benzylphenyl)-3-(4-methyl-2-pyridinyl)propane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

329.14157 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.148846 179.5
[M+Na]+ 352.130788 185.4
[M-H]- 328.134294 187.3
[M+NH4]+ 347.175393 191.0
[M+K]+ 368.104728 179.8
[M+H-H2O]+ 312.138830 169.0
[M+HCOO]- 374.139771 199.7
[M+CH3COO]- 388.155421 211.0
[M+Na-2H]- 350.116236 181.9
[M]+ 329.14102142 179.9
[M]- 329.14211858 179.9
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

patents stripe