CID 145926305

2289758-98-9

Structural Information

Molecular Formula
C33H18O3
SMILES
C1=CC(=CC=C1C=O)C#CC2=CC(=CC(=C2)C#CC3=CC=C(C=C3)C=O)C#CC4=CC=C(C=C4)C=O
InChI
InChI=1S/C33H18O3/c34-22-28-10-1-25(2-11-28)7-16-31-19-32(17-8-26-3-12-29(23-35)13-4-26)21-33(20-31)18-9-27-5-14-30(24-36)15-6-27/h1-6,10-15,19-24H
InChIKey
RSQZINMBNWLMKM-UHFFFAOYSA-N
Compound name
4-[2-[3,5-bis[2-(4-formylphenyl)ethynyl]phenyl]ethynyl]benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

462.12558 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.13286 223.2
[M+Na]+ 485.11480 230.3
[M+NH4]+ 480.15940 221.4
[M+K]+ 501.08874 218.9
[M-H]- 461.11830 215.4
[M+Na-2H]- 483.10025 220.5
[M]+ 462.12503 221.2
[M]- 462.12613 221.2
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

patents stripe