CID 78382

4651-91-6

Structural Information

Molecular Formula

C₉H₁₀N₂S

SMILES

C1CCC2=C(C1)C(=C(S2)N)C#N

InChI

InChI=1S/C9H10N2S/c10-5-7-6-3-1-2-4-8(6)12-9(7)11/h1-4,11H2

InChIKey

ADHVMGAFAKSNOM-UHFFFAOYSA-N

Compound name

2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 17
References: 258
Patents: 178.05647 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]+	179.06375	135.5
[M+Na]+	201.04569	145.5
[M+NH4]+	196.09029	142.1
[M+K]+	217.01963	136.1
[M-H]-	177.04919	131.3
[M+Na-2H]-	199.03114	137.7
[M]+	178.05592	135.2
[M]-	178.05702	135.2

Literature stripe

literature stripe

Patent stripe

patents stripe