CID 3003316

N-ethyl-4-methylsulfanyl-benzenecarbothioamide

Structural Information

Molecular Formula

C₁₀H₁₃NS₂

SMILES

CCNC(=S)C1=CC=C(C=C1)SC

InChI

InChI=1S/C10H13NS2/c1-3-11-10(12)8-4-6-9(13-2)7-5-8/h4-7H,3H2,1-2H3,(H,11,12)

InChIKey

LROCHZZHKVDOPS-UHFFFAOYSA-N

Compound name

N-ethyl-4-methylsulfanylbenzenecarbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 211.04893 Da
Monoisotopic Mass: 2.7
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]+	212.05621	142.3
[M+Na]+	234.03815	149.5
[M-H]-	210.04165	145.6
[M+NH4]+	229.08275	161.6
[M+K]+	250.01209	144.4
[M+H-H2O]+	194.04619	136.1
[M+HCOO]-	256.04713	155.2
[M+CH3COO]-	270.06278	188.2
[M+Na-2H]-	232.02360	143.0
[M]+	211.04838	143.5
[M]-	211.04948	143.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.