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]+ 169.03178 142.6
[M+Na]+ 191.01372 152.8
[M-H]- 167.01722 143.3
[M+NH4]+ 186.05832 162.0
[M+K]+ 206.98766 148.7
[M+H-H2O]+ 151.02176 131.9
[M+HCOO]- 213.02270 154.3
[M+CH3COO]- 227.03835 178.3
[M+Na-2H]- 188.99917 142.7
[M]+ 168.02395 137.7
[M]- 168.02505 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