CID 83927707

3-(but-3-yn-1-yl)thiophene

Structural Information

Molecular Formula
C8H8S
SMILES
C#CCCC1=CSC=C1
InChI
InChI=1S/C8H8S/c1-2-3-4-8-5-6-9-7-8/h1,5-7H,3-4H2
InChIKey
BXSCLXNDDHKSLS-UHFFFAOYSA-N
Compound name
3-but-3-ynylthiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

136.03467 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.04195 132.1
[M+Na]+ 159.02389 143.7
[M-H]- 135.02739 135.4
[M+NH4]+ 154.06849 154.1
[M+K]+ 174.99783 139.8
[M+H-H2O]+ 119.03193 121.2
[M+HCOO]- 181.03287 147.1
[M+CH3COO]- 195.04852 180.2
[M+Na-2H]- 157.00934 134.2
[M]+ 136.03412 128.9
[M]- 136.03522 128.9
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.