CID 11829492

2-(3-buten-1-yn-1-yl)thiophene

Structural Information

Molecular Formula
C8H6S
SMILES
C=CC#CC1=CC=CS1
InChI
InChI=1S/C8H6S/c1-2-3-5-8-6-4-7-9-8/h2,4,6-7H,1H2
InChIKey
JJQZLHWGVUNQSB-UHFFFAOYSA-N
Compound name
2-but-3-en-1-ynylthiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

134.01903 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.02631 133.1
[M+Na]+ 157.00825 145.1
[M-H]- 133.01175 136.5
[M+NH4]+ 152.05285 155.2
[M+K]+ 172.98219 140.7
[M+H-H2O]+ 117.01629 122.3
[M+HCOO]- 179.01723 148.3
[M+CH3COO]- 193.03288 178.2
[M+Na-2H]- 154.99370 135.1
[M]+ 134.01848 129.1
[M]- 134.01958 129.1
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.