CID 5315834

26905-70-4

Structural Information

Molecular Formula

C₁₃H₉ClOS

SMILES

CC#CC#CC1=CC=C(S1)C#CC(CCl)O

InChI

InChI=1S/C13H9ClOS/c1-2-3-4-5-12-8-9-13(16-12)7-6-11(15)10-14/h8-9,11,15H,10H2,1H3

InChIKey

YSYBCKHAFOAQDX-UHFFFAOYSA-N

Compound name

1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 248.00627 Da
Monoisotopic Mass: 3.0
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]+	249.01355	176.3
[M+Na]+	270.99549	186.3
[M-H]-	246.99899	180.3
[M+NH4]+	266.04009	184.9
[M+K]+	286.96943	180.7
[M+H-H2O]+	231.00353	165.2
[M+HCOO]-	293.00447	175.8
[M+CH3COO]-	307.02012	229.6
[M+Na-2H]-	268.98094	172.2
[M]+	248.00572	170.0
[M]-	248.00682	170.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.