CID 323135

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

Structural Information

Molecular Formula
C30H17Cl
SMILES
C1=CC=C(C=C1)C#CC2=C3C=CC(=CC3=C(C4=CC=CC=C42)C#CC5=CC=CC=C5)Cl
InChI
InChI=1S/C30H17Cl/c31-24-17-20-29-27(18-15-22-9-3-1-4-10-22)25-13-7-8-14-26(25)28(30(29)21-24)19-16-23-11-5-2-6-12-23/h1-14,17,20-21H
InChIKey
YDYTTZZBQVZTPY-UHFFFAOYSA-N
Compound name
2-chloro-9,10-bis(2-phenylethynyl)anthracene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

491
Patents

412.10187 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.109146 213.0
[M+Na]+ 435.091088 227.8
[M-H]- 411.094594 216.9
[M+NH4]+ 430.135693 221.0
[M+K]+ 451.065028 209.0
[M+H-H2O]+ 395.099130 196.5
[M+HCOO]- 457.100071 217.4
[M+CH3COO]- 471.115721 216.9
[M+Na-2H]- 433.076536 211.8
[M]+ 412.10132142 205.3
[M]- 412.10241858 205.3
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