CID 635032

51749-83-8

Structural Information

Molecular Formula

C₃₀H₁₆Cl₂

SMILES

C1=CC=C(C=C1)C#CC2=C3C=CC=C(C3=C(C4=C2C=CC=C4Cl)C#CC5=CC=CC=C5)Cl

InChI

InChI=1S/C30H16Cl2/c31-27-15-7-13-24-23(19-17-21-9-3-1-4-10-21)25-14-8-16-28(32)30(25)26(29(24)27)20-18-22-11-5-2-6-12-22/h1-16H

InChIKey

YONGNHJIWAYNLC-UHFFFAOYSA-N

Compound name

1,8-dichloro-9,10-bis(2-phenylethynyl)anthracene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 256
Patents: 446.0629 Da
Monoisotopic Mass: 9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	447.070176	214.3
[M+Na]+	469.052118	230.2
[M-H]-	445.055624	218.0
[M+NH4]+	464.096723	222.2
[M+K]+	485.026058	211.1
[M+H-H2O]+	429.060160	198.6
[M+HCOO]-	491.061101	215.8
[M+CH3COO]-	505.076751	218.3
[M+Na-2H]-	467.037566	212.5
[M]+	446.06235142	208.3
[M]-	446.06344858	208.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe