CID 90500

Benzo[b]thiophen-3-yl acetate

Structural Information

Molecular Formula

C₁₀H₈O₂S

SMILES

CC(=O)OC1=CSC2=CC=CC=C21

InChI

InChI=1S/C10H8O2S/c1-7(11)12-9-6-13-10-5-3-2-4-8(9)10/h2-6H,1H3

InChIKey

IFMOFXZTHWSMEA-UHFFFAOYSA-N

Compound name

1-benzothiophen-3-yl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 53
Patents: 192.0245 Da
Monoisotopic Mass: 2.8
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]+	193.031776	137.8
[M+Na]+	215.013718	148.7
[M-H]-	191.017224	143.6
[M+NH4]+	210.058323	161.3
[M+K]+	230.987658	146.0
[M+H-H2O]+	175.021760	133.0
[M+HCOO]-	237.022701	158.7
[M+CH3COO]-	251.038351	179.8
[M+Na-2H]-	212.999166	142.2
[M]+	192.02395142	143.5
[M]-	192.02504858	143.5

Literature stripe

literature stripe

Patent stripe

patents stripe