CID 170465

1-chloro-9,10-bis(phenylethynyl)anthracene

Structural Information

Molecular Formula
C30H17Cl
SMILES
C1=CC=C(C=C1)C#CC2=C3C=CC=C(C3=C(C4=CC=CC=C42)C#CC5=CC=CC=C5)Cl
InChI
InChI=1S/C30H17Cl/c31-29-17-9-16-27-26(20-18-22-10-3-1-4-11-22)24-14-7-8-15-25(24)28(30(27)29)21-19-23-12-5-2-6-13-23/h1-17H
InChIKey
IMMCAKJISYGPDQ-UHFFFAOYSA-N
Compound name
1-chloro-9,10-bis(2-phenylethynyl)anthracene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1318
Patents

412.10187 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.10915 216.5
[M+Na]+ 435.09109 231.6
[M+NH4]+ 430.13569 219.1
[M+K]+ 451.06503 215.1
[M-H]- 411.09459 211.2
[M+Na-2H]- 433.07654 218.8
[M]+ 412.10132 216.7
[M]- 412.10242 216.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe