CID 3963619

2-(2-phenylethynyl)benzo[b]benzo[b]thiophene

Structural Information

Molecular Formula
C20H12S
SMILES
C1=CC=C(C=C1)C#CC2=CC3=C(C=C2)SC4=CC=CC=C43
InChI
InChI=1S/C20H12S/c1-2-6-15(7-3-1)10-11-16-12-13-20-18(14-16)17-8-4-5-9-19(17)21-20/h1-9,12-14H
InChIKey
OIWCNQHCVQQSEV-UHFFFAOYSA-N
Compound name
2-(2-phenylethynyl)dibenzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.06598 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.07326 178.4
[M+Na]+ 307.05520 193.4
[M-H]- 283.05870 185.2
[M+NH4]+ 302.09980 196.9
[M+K]+ 323.02914 181.2
[M+H-H2O]+ 267.06324 166.2
[M+HCOO]- 329.06418 192.3
[M+CH3COO]- 343.07983 189.3
[M+Na-2H]- 305.04065 181.0
[M]+ 284.06543 176.1
[M]- 284.06653 176.1
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.