CID 3002835

Chembl64577

Structural Information

Molecular Formula

C₇H₈N₂S₂

SMILES

CNC(=S)C1=CC=CNC1=S

InChI

InChI=1S/C7H8N2S2/c1-8-6(10)5-3-2-4-9-7(5)11/h2-4H,1H3,(H,8,10)(H,9,11)

InChIKey

BONFNDOFOMHWEU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 184.0129 Da
Monoisotopic Mass: 0.9
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]+	185.02018	133.3
[M+Na]+	207.00212	141.8
[M-H]-	183.00562	134.3
[M+NH4]+	202.04672	151.6
[M+K]+	222.97606	135.6
[M+H-H2O]+	167.01016	127.4
[M+HCOO]-	229.01110	144.7
[M+CH3COO]-	243.02675	178.5
[M+Na-2H]-	204.98757	134.9
[M]+	184.01235	131.5
[M]-	184.01345	131.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.