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-methylpyridin-2-yl)propane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

329.14157 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.14885 179.5
[M+Na]+ 352.13079 185.4
[M-H]- 328.13429 187.3
[M+NH4]+ 347.17539 191.0
[M+K]+ 368.10473 179.8
[M+H-H2O]+ 312.13883 169.0
[M+HCOO]- 374.13977 199.7
[M+CH3COO]- 388.15542 211.0
[M+Na-2H]- 350.11624 181.9
[M]+ 329.14102 179.9
[M]- 329.14212 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