CID 624226

1,4-bis(phenylethynyl)benzene

Structural Information

Molecular Formula
C22H14
SMILES
C1=CC=C(C=C1)C#CC2=CC=C(C=C2)C#CC3=CC=CC=C3
InChI
InChI=1S/C22H14/c1-3-7-19(8-4-1)11-13-21-15-17-22(18-16-21)14-12-20-9-5-2-6-10-20/h1-10,15-18H
InChIKey
FPVSTPLZJLYNMB-UHFFFAOYSA-N
Compound name
1,4-bis(2-phenylethynyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

329
Patents

278.10956 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.116836 182.6
[M+Na]+ 301.098778 193.8
[M-H]- 277.102284 186.2
[M+NH4]+ 296.143383 192.2
[M+K]+ 317.072718 181.6
[M+H-H2O]+ 261.106820 166.4
[M+HCOO]- 323.107761 191.5
[M+CH3COO]- 337.123411 188.1
[M+Na-2H]- 299.084226 182.7
[M]+ 278.10901142 172.0
[M]- 278.11010858 172.0
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