CID 3002836

Chembl61322

Structural Information

Molecular Formula

C₈H₁₀N₂S₂

SMILES

CCNC(=S)C1=CC=CNC1=S

InChI

InChI=1S/C8H10N2S2/c1-2-9-7(11)6-4-3-5-10-8(6)12/h3-5H,2H2,1H3,(H,9,11)(H,10,12)

InChIKey

AFSRQARECLQPEX-UHFFFAOYSA-N

Compound name

N-ethyl-2-sulfanylidene-1H-pyridine-3-carbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 198.02853 Da
Monoisotopic Mass: 1.3
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]+	199.03581	137.4
[M+Na]+	221.01775	145.5
[M-H]-	197.02125	138.3
[M+NH4]+	216.06235	155.2
[M+K]+	236.99169	139.1
[M+H-H2O]+	181.02579	131.4
[M+HCOO]-	243.02673	148.5
[M+CH3COO]-	257.04238	181.5
[M+Na-2H]-	219.00320	138.6
[M]+	198.02798	135.9
[M]-	198.02908	135.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.