CID 152118

1,5-diphenyl-1,4-pentadiyn-3-one

Structural Information

Molecular Formula
C17H10O
SMILES
C1=CC=C(C=C1)C#CC(=O)C#CC2=CC=CC=C2
InChI
InChI=1S/C17H10O/c18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h1-10H
InChIKey
RPDMTPXOTVBOHB-UHFFFAOYSA-N
Compound name
1,5-diphenylpenta-1,4-diyn-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

54
Patents

230.07317 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.080446 170.3
[M+Na]+ 253.062388 180.9
[M-H]- 229.065894 173.1
[M+NH4]+ 248.106993 181.4
[M+K]+ 269.036328 171.8
[M+H-H2O]+ 213.070430 155.0
[M+HCOO]- 275.071371 179.3
[M+CH3COO]- 289.087021 176.6
[M+Na-2H]- 251.047836 170.7
[M]+ 230.07262142 160.4
[M]- 230.07371858 160.4
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

patents stripe