CID 15354882

569353-00-0

Structural Information

Molecular Formula

C₁₀H₆S

SMILES

C#CC1=CSC2=CC=CC=C21

InChI

InChI=1S/C10H6S/c1-2-8-7-11-10-6-4-3-5-9(8)10/h1,3-7H

InChIKey

FVCMFEOKBFMXBJ-UHFFFAOYSA-N

Compound name

3-ethynyl-1-benzothiophene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 158.01903 Da
Monoisotopic Mass: 3.2
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]+	159.02631	138.7
[M+Na]+	181.00825	153.1
[M-H]-	157.01175	143.2
[M+NH4]+	176.05285	161.2
[M+K]+	196.98219	146.7
[M+H-H2O]+	141.01629	128.2
[M+HCOO]-	203.01723	154.4
[M+CH3COO]-	217.03288	152.3
[M+Na-2H]-	178.99370	142.6
[M]+	158.01848	136.7
[M]-	158.01958	136.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe