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

11
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 209.0
[M+Na]+ 485.11480 219.0
[M-H]- 461.11830 212.3
[M+NH4]+ 480.15940 211.7
[M+K]+ 501.08874 207.0
[M+H-H2O]+ 445.12284 194.8
[M+HCOO]- 507.12378 210.9
[M+CH3COO]- 521.13943 209.3
[M+Na-2H]- 483.10025 203.1
[M]+ 462.12503 200.3
[M]- 462.12613 200.3
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