CID 70813

5-(3-buten-1-ynyl)-2,2'-bithiophene

Structural Information

Molecular Formula
C12H8S2
SMILES
C=CC#CC1=CC=C(S1)C2=CC=CS2
InChI
InChI=1S/C12H8S2/c1-2-3-5-10-7-8-12(14-10)11-6-4-9-13-11/h2,4,6-9H,1H2
InChIKey
GWAIEOFEEWQORO-UHFFFAOYSA-N
Compound name
2-but-3-en-1-ynyl-5-thiophen-2-ylthiophene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

22
Patents

216.00674 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.01402 161.0
[M+Na]+ 238.99596 176.0
[M-H]- 214.99946 167.9
[M+NH4]+ 234.04056 182.4
[M+K]+ 254.96990 169.0
[M+H-H2O]+ 199.00400 150.2
[M+HCOO]- 261.00494 173.4
[M+CH3COO]- 275.02059 173.5
[M+Na-2H]- 236.98141 158.3
[M]+ 216.00619 159.8
[M]- 216.00729 159.8
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