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

1209
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

literature stripe

Patent stripe

patents stripe