CID 3083681

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

Structural Information

Molecular Formula
C13H10S2
SMILES
CC1=CC=C(S1)C2=CC=C(S2)C#CC=C
InChI
InChI=1S/C13H10S2/c1-3-4-5-11-7-9-13(15-11)12-8-6-10(2)14-12/h3,6-9H,1H2,2H3
InChIKey
OZUJLEZCMIGWSN-UHFFFAOYSA-N
Compound name
2-but-3-en-1-ynyl-5-(5-methylthiophen-2-yl)thiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

230.0224 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.02968 164.0
[M+Na]+ 253.01162 179.2
[M-H]- 229.01512 171.1
[M+NH4]+ 248.05622 185.2
[M+K]+ 268.98556 172.0
[M+H-H2O]+ 213.01966 153.3
[M+HCOO]- 275.02060 176.0
[M+CH3COO]- 289.03625 176.4
[M+Na-2H]- 250.99707 160.4
[M]+ 230.02185 163.4
[M]- 230.02295 163.4
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

No patent data available for this compound.