CID 57428880

893442-52-9

Structural Information

Molecular Formula

C₁₀H₉ClOS

SMILES

C1=CC2=C(C=CS2)C=C1OCCCl

InChI

InChI=1S/C10H9ClOS/c11-4-5-12-9-1-2-10-8(7-9)3-6-13-10/h1-3,6-7H,4-5H2

InChIKey

AUAGGWAAFNBUDI-UHFFFAOYSA-N

Compound name

5-(2-chloroethoxy)-1-benzothiophene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 212.00627 Da
Monoisotopic Mass: 3.7
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]+	213.01355	141.1
[M+Na]+	234.99549	152.9
[M-H]-	210.99899	146.7
[M+NH4]+	230.04009	164.8
[M+K]+	250.96943	148.0
[M+H-H2O]+	195.00353	137.1
[M+HCOO]-	257.00447	158.1
[M+CH3COO]-	271.02012	156.0
[M+Na-2H]-	232.98094	146.0
[M]+	212.00572	148.6
[M]-	212.00682	148.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe