CID 3039057

2,4-hexadiyn-1-one, 6-phenoxy-1-phenyl-

Structural Information

Molecular Formula
C18H12O2
SMILES
C1=CC=C(C=C1)C(=O)C#CC#CCOC2=CC=CC=C2
InChI
InChI=1S/C18H12O2/c19-18(16-10-4-1-5-11-16)14-8-3-9-15-20-17-12-6-2-7-13-17/h1-2,4-7,10-13H,15H2
InChIKey
HZPGAYVIOZOADS-UHFFFAOYSA-N
Compound name
6-phenoxy-1-phenylhexa-2,4-diyn-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.08374 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.09102 174.1
[M+Na]+ 283.07296 184.2
[M-H]- 259.07646 176.7
[M+NH4]+ 278.11756 184.4
[M+K]+ 299.04690 175.5
[M+H-H2O]+ 243.08100 158.5
[M+HCOO]- 305.08194 183.1
[M+CH3COO]- 319.09759 215.7
[M+Na-2H]- 281.05841 174.3
[M]+ 260.08319 165.4
[M]- 260.08429 165.4
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.