CID 5846014

3-(3,4-dichlorophenyl)-1-(2-thienyl)-2-propen-1-one

Structural Information

Molecular Formula
C13H8Cl2OS
SMILES
C1=CSC(=C1)C(=O)/C=C/C2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C13H8Cl2OS/c14-10-5-3-9(8-11(10)15)4-6-12(16)13-2-1-7-17-13/h1-8H/b6-4+
InChIKey
WYBSEBZDXWKGMZ-GQCTYLIASA-N
Compound name
(E)-3-(3,4-dichlorophenyl)-1-thiophen-2-ylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

281.9673 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.97458 160.5
[M+Na]+ 304.95652 171.2
[M-H]- 280.96002 167.5
[M+NH4]+ 300.00112 180.3
[M+K]+ 320.93046 163.8
[M+H-H2O]+ 264.96456 156.0
[M+HCOO]- 326.96550 170.8
[M+CH3COO]- 340.98115 193.8
[M+Na-2H]- 302.94197 159.5
[M]+ 281.96675 165.6
[M]- 281.96785 165.6
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.