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]+ 335.110026 182.0
[M+Na]+ 357.091968 187.0
[M-H]- 333.095474 191.3
[M+NH4]+ 352.136573 196.9
[M+K]+ 373.065908 181.8
[M+H-H2O]+ 317.100010 173.9
[M+HCOO]- 379.100951 199.0
[M+CH3COO]- 393.116601 207.3
[M+Na-2H]- 355.077416 179.9
[M]+ 334.10220142 183.8
[M]- 334.10329858 183.8
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.