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

100
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.