CID 57292281

Bbt(oh)2

Structural Information

Molecular Formula
C8H8O2S
SMILES
C1=CSC(=C1)C#CC(CO)O
InChI
InChI=1S/C8H8O2S/c9-6-7(10)3-4-8-2-1-5-11-8/h1-2,5,7,9-10H,6H2
InChIKey
DJUPJQDYDPZCJZ-UHFFFAOYSA-N
Compound name
4-thiophen-2-ylbut-3-yne-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

168.0245 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.031776 142.6
[M+Na]+ 191.013718 152.8
[M-H]- 167.017224 143.3
[M+NH4]+ 186.058323 162.0
[M+K]+ 206.987658 148.7
[M+H-H2O]+ 151.021760 131.9
[M+HCOO]- 213.022701 154.3
[M+CH3COO]- 227.038351 178.3
[M+Na-2H]- 188.999166 142.7
[M]+ 168.02395142 137.7
[M]- 168.02504858 137.7
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

patents stripe