CID 85528914

Schembl18280909

Structural Information

Molecular Formula

C₁₂H₉ClOS₂

SMILES

C1=CSC(=C1)C2=CC=C(S2)C#CC(CCl)O

InChI

InChI=1S/C12H9ClOS2/c13-8-9(14)3-4-10-5-6-12(16-10)11-2-1-7-15-11/h1-2,5-7,9,14H,8H2

InChIKey

GFYWABYZRGXGNU-UHFFFAOYSA-N

Compound name

1-chloro-4-(5-thiophen-2-ylthiophen-2-yl)but-3-yn-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 267.97833 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	268.98561	172.2
[M+Na]+	290.96755	186.5
[M-H]-	266.97105	178.0
[M+NH4]+	286.01215	191.8
[M+K]+	306.94149	178.6
[M+H-H2O]+	250.97559	162.3
[M+HCOO]-	312.97653	178.3
[M+CH3COO]-	326.99218	183.3
[M+Na-2H]-	288.95300	168.2
[M]+	267.97778	172.2
[M]-	267.97888	172.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe