CID 780235

1,5-diphenyl-3-(thiophen-2-yl)pentane-1,5-dione

Structural Information

Molecular Formula
C21H18O2S
SMILES
C1=CC=C(C=C1)C(=O)CC(CC(=O)C2=CC=CC=C2)C3=CC=CS3
InChI
InChI=1S/C21H18O2S/c22-19(16-8-3-1-4-9-16)14-18(21-12-7-13-24-21)15-20(23)17-10-5-2-6-11-17/h1-13,18H,14-15H2
InChIKey
SUQWIRAGCUTYMZ-UHFFFAOYSA-N
Compound name
1,5-diphenyl-3-thiophen-2-ylpentane-1,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.10275 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.11003 178.3
[M+Na]+ 357.09197 191.2
[M+NH4]+ 352.13657 186.9
[M+K]+ 373.06591 183.0
[M-H]- 333.09547 184.1
[M+Na-2H]- 355.07742 187.7
[M]+ 334.10220 182.3
[M]- 334.10330 182.3
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.