CID 3003317

Benzenecarbothioamide, 4-(ethylthio)-

Structural Information

Molecular Formula

C₉H₁₁NS₂

SMILES

CCSC1=CC=C(C=C1)C(=S)N

InChI

InChI=1S/C9H11NS2/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H2,10,11)

InChIKey

UGFBJBUDJBWWEB-UHFFFAOYSA-N

Compound name

4-ethylsulfanylbenzenecarbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 197.0333 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]+	198.04058	138.2
[M+Na]+	220.02252	145.8
[M-H]-	196.02602	141.2
[M+NH4]+	215.06712	157.7
[M+K]+	235.99646	140.5
[M+H-H2O]+	180.03056	132.3
[M+HCOO]-	242.03150	150.8
[M+CH3COO]-	256.04715	185.2
[M+Na-2H]-	218.00797	138.4
[M]+	197.03275	138.2
[M]-	197.03385	138.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.