CID 348309

1-chloro-4-(phenylethynyl)benzene

Structural Information

Molecular Formula
C14H9Cl
SMILES
C1=CC=C(C=C1)C#CC2=CC=C(C=C2)Cl
InChI
InChI=1S/C14H9Cl/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11H
InChIKey
YMZAAGCDWVIPNL-UHFFFAOYSA-N
Compound name
1-chloro-4-(2-phenylethynyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

212.03928 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.04656 148.8
[M+Na]+ 235.02850 160.9
[M-H]- 211.03200 153.2
[M+NH4]+ 230.07310 166.2
[M+K]+ 251.00244 151.9
[M+H-H2O]+ 195.03654 137.0
[M+HCOO]- 257.03748 163.3
[M+CH3COO]- 271.05313 160.4
[M+Na-2H]- 233.01395 154.3
[M]+ 212.03873 144.1
[M]- 212.03983 144.1
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