CID 489567

1,5-pentanedione, 3-(3-methyl-2-thienyl)-1,5-di(4-pyridinyl)-

Structural Information

Molecular Formula
C20H18N2O2S
SMILES
CC1=C(SC=C1)C(CC(=O)C2=CC=NC=C2)CC(=O)C3=CC=NC=C3
InChI
InChI=1S/C20H18N2O2S/c1-14-6-11-25-20(14)17(12-18(23)15-2-7-21-8-3-15)13-19(24)16-4-9-22-10-5-16/h2-11,17H,12-13H2,1H3
InChIKey
FYWDDKSQMJHWTO-UHFFFAOYSA-N
Compound name
3-(3-methylthiophen-2-yl)-1,5-dipyridin-4-ylpentane-1,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.1089 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.11618 183.2
[M+Na]+ 373.09812 189.4
[M-H]- 349.10162 190.3
[M+NH4]+ 368.14272 195.0
[M+K]+ 389.07206 184.1
[M+H-H2O]+ 333.10616 173.8
[M+HCOO]- 395.10710 198.0
[M+CH3COO]- 409.12275 210.6
[M+Na-2H]- 371.08357 181.1
[M]+ 350.10835 185.9
[M]- 350.10945 185.9
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

No patent data available for this compound.