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

literature stripe

Patent stripe

patents stripe