CID 440357

5-(4-hydroxybut-1-ynyl)-2,2'-bithiophene

Structural Information

Molecular Formula
C12H10OS2
SMILES
C1=CSC(=C1)C2=CC=C(S2)C#CCCO
InChI
InChI=1S/C12H10OS2/c13-8-2-1-4-10-6-7-12(15-10)11-5-3-9-14-11/h3,5-7,9,13H,2,8H2
InChIKey
ASKPCVROMAYWEF-UHFFFAOYSA-N
Compound name
4-(5-thiophen-2-ylthiophen-2-yl)but-3-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

79
Patents

234.0173 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.024576 163.9
[M+Na]+ 257.006518 178.0
[M-H]- 233.010024 169.6
[M+NH4]+ 252.051123 184.1
[M+K]+ 272.980458 171.2
[M+H-H2O]+ 217.014560 153.3
[M+HCOO]- 279.015501 175.1
[M+CH3COO]- 293.031151 175.6
[M+Na-2H]- 254.991966 161.3
[M]+ 234.01675142 162.9
[M]- 234.01784858 162.9
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

patents stripe