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 182.0
[M+Na]+ 357.09197 187.0
[M-H]- 333.09547 191.3
[M+NH4]+ 352.13657 196.9
[M+K]+ 373.06591 181.8
[M+H-H2O]+ 317.10001 173.9
[M+HCOO]- 379.10095 199.0
[M+CH3COO]- 393.11660 207.3
[M+Na-2H]- 355.07742 179.9
[M]+ 334.10220 183.8
[M]- 334.10330 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.