CID 3059807

1,9-decadiyne-3,8-dione, 1,10-diphenyl-

Structural Information

Molecular Formula
C22H18O2
SMILES
C1=CC=C(C=C1)C#CC(=O)CCCCC(=O)C#CC2=CC=CC=C2
InChI
InChI=1S/C22H18O2/c23-21(17-15-19-9-3-1-4-10-19)13-7-8-14-22(24)18-16-20-11-5-2-6-12-20/h1-6,9-12H,7-8,13-14H2
InChIKey
OFGNNYDXIIIPLT-UHFFFAOYSA-N
Compound name
1,10-diphenyldeca-1,9-diyne-3,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.13068 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.137956 187.8
[M+Na]+ 337.119898 196.8
[M-H]- 313.123404 189.9
[M+NH4]+ 332.164503 196.5
[M+K]+ 353.093838 187.3
[M+H-H2O]+ 297.127940 171.7
[M+HCOO]- 359.128881 195.3
[M+CH3COO]- 373.144531 222.8
[M+Na-2H]- 335.105346 185.5
[M]+ 314.13013142 179.0
[M]- 314.13122858 179.0
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.