CID 99746

1,5-diphenylpent-1-en-4-yn-3-one

Structural Information

Molecular Formula
C17H12O
SMILES
C1=CC=C(C=C1)C=CC(=O)C#CC2=CC=CC=C2
InChI
InChI=1S/C17H12O/c18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h1-11,13H
InChIKey
MDUZBUIGEQDGQH-UHFFFAOYSA-N
Compound name
1,5-diphenylpent-1-en-4-yn-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

232.08882 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.09610 157.8
[M+Na]+ 255.07804 172.1
[M+NH4]+ 250.12264 163.0
[M+K]+ 271.05198 160.0
[M-H]- 231.08154 154.1
[M+Na-2H]- 253.06349 164.0
[M]+ 232.08827 158.1
[M]- 232.08937 158.1
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

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