CID 601417

40106-14-7

Structural Information

Molecular Formula

C₁₁H₁₄N₂S

SMILES

C1CCCC2=C(CC1)C(=C(S2)N)C#N

InChI

InChI=1S/C11H14N2S/c12-7-9-8-5-3-1-2-4-6-10(8)14-11(9)13/h1-6,13H2

InChIKey

FFMNIWGELAUZIJ-UHFFFAOYSA-N

Compound name

2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 0
Patents: 206.08777 Da
Monoisotopic Mass: 3.8
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]+	207.09505	154.1
[M+Na]+	229.07699	160.2
[M-H]-	205.08049	156.1
[M+NH4]+	224.12159	163.2
[M+K]+	245.05093	158.8
[M+H-H2O]+	189.08503	148.1
[M+HCOO]-	251.08597	160.1
[M+CH3COO]-	265.10162	158.4
[M+Na-2H]-	227.06244	152.5
[M]+	206.08722	151.0
[M]-	206.08832	151.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.