CID 1238176

2-(phenylethynyl)thiophene

Structural Information

Molecular Formula
C12H8S
SMILES
C1=CC=C(C=C1)C#CC2=CC=CS2
InChI
InChI=1S/C12H8S/c1-2-5-11(6-3-1)8-9-12-7-4-10-13-12/h1-7,10H
InChIKey
VFSMPIIWVPBPLL-UHFFFAOYSA-N
Compound name
2-(2-phenylethynyl)thiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

74
Patents

184.03467 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.04195 147.7
[M+Na]+ 207.02389 159.8
[M-H]- 183.02739 153.2
[M+NH4]+ 202.06849 167.8
[M+K]+ 222.99783 153.2
[M+H-H2O]+ 167.03193 135.8
[M+HCOO]- 229.03287 163.0
[M+CH3COO]- 243.04852 159.9
[M+Na-2H]- 205.00934 149.6
[M]+ 184.03412 143.2
[M]- 184.03522 143.2
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.