CID 134485

2-ethynyl-5-phenylthiophene

Structural Information

Molecular Formula
C12H8S
SMILES
C#CC1=CC=C(S1)C2=CC=CC=C2
InChI
InChI=1S/C12H8S/c1-2-11-8-9-12(13-11)10-6-4-3-5-7-10/h1,3-9H
InChIKey
GZPBZFFHJJDHEE-UHFFFAOYSA-N
Compound name
2-ethynyl-5-phenylthiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

184.03467 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.04195 146.5
[M+Na]+ 207.02389 159.3
[M-H]- 183.02739 152.4
[M+NH4]+ 202.06849 166.7
[M+K]+ 222.99783 152.7
[M+H-H2O]+ 167.03193 134.9
[M+HCOO]- 229.03287 161.8
[M+CH3COO]- 243.04852 159.1
[M+Na-2H]- 205.00934 147.9
[M]+ 184.03412 142.6
[M]- 184.03522 142.6
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.