CID 3039469

1,4-nonadiyn-3-one, 1-phenyl-

Structural Information

Molecular Formula
C15H14O
SMILES
CCCCC#CC(=O)C#CC1=CC=CC=C1
InChI
InChI=1S/C15H14O/c1-2-3-4-8-11-15(16)13-12-14-9-6-5-7-10-14/h5-7,9-10H,2-4H2,1H3
InChIKey
XWKVWAOYJGOPNH-UHFFFAOYSA-N
Compound name
1-phenylnona-1,4-diyn-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.10446 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.111736 161.2
[M+Na]+ 233.093678 170.9
[M-H]- 209.097184 163.0
[M+NH4]+ 228.138283 173.5
[M+K]+ 249.067618 164.5
[M+H-H2O]+ 193.101720 146.8
[M+HCOO]- 255.102661 170.2
[M+CH3COO]- 269.118311 211.0
[M+Na-2H]- 231.079126 161.6
[M]+ 210.10391142 153.0
[M]- 210.10500858 153.0
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.