CID 76681

3216-48-6

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CS2)CC#N

InChI

InChI=1S/C10H7NS/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7H,5H2

InChIKey

DEELHLMCCWZFFE-UHFFFAOYSA-N

Compound name

2-(1-benzothiophen-3-yl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 147
Patents: 173.02992 Da
Monoisotopic Mass: 2.6
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]+	174.03720	142.0
[M+Na]+	196.01914	155.8
[M-H]-	172.02264	147.4
[M+NH4]+	191.06374	164.1
[M+K]+	211.99308	150.1
[M+H-H2O]+	156.02718	130.6
[M+HCOO]-	218.02812	159.8
[M+CH3COO]-	232.04377	155.5
[M+Na-2H]-	194.00459	146.7
[M]+	173.02937	140.9
[M]-	173.03047	140.9

Literature stripe

literature stripe

Patent stripe

patents stripe