CID 14454664

2,5-bis(phenylethynyl)thiophene

Structural Information

Molecular Formula
C20H12S
SMILES
C1=CC=C(C=C1)C#CC2=CC=C(S2)C#CC3=CC=CC=C3
InChI
InChI=1S/C20H12S/c1-3-7-17(8-4-1)11-13-19-15-16-20(21-19)14-12-18-9-5-2-6-10-18/h1-10,15-16H
InChIKey
RYEUCWVLPGWHQO-UHFFFAOYSA-N
Compound name
2,5-bis(2-phenylethynyl)thiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

284.06598 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.07326 189.0
[M+Na]+ 307.05520 202.0
[M-H]- 283.05870 194.4
[M+NH4]+ 302.09980 200.9
[M+K]+ 323.02914 190.8
[M+H-H2O]+ 267.06324 173.7
[M+HCOO]- 329.06418 195.9
[M+CH3COO]- 343.07983 195.2
[M+Na-2H]- 305.04065 185.9
[M]+ 284.06543 180.7
[M]- 284.06653 180.7
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