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]+ 135.026306 133.1
[M+Na]+ 157.008248 145.1
[M-H]- 133.011754 136.5
[M+NH4]+ 152.052853 155.2
[M+K]+ 172.982188 140.7
[M+H-H2O]+ 117.016290 122.3
[M+HCOO]- 179.017231 148.3
[M+CH3COO]- 193.032881 178.2
[M+Na-2H]- 154.993696 135.1
[M]+ 134.01848142 129.1
[M]- 134.01957858 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.