CID 3003323

4-isopropylsulfanylbenzenecarbothioamide

Structural Information

Molecular Formula

C₁₀H₁₃NS₂

SMILES

CC(C)SC1=CC=C(C=C1)C(=S)N

InChI

InChI=1S/C10H13NS2/c1-7(2)13-9-5-3-8(4-6-9)10(11)12/h3-7H,1-2H3,(H2,11,12)

InChIKey

OCZSITXZPIBIIA-UHFFFAOYSA-N

Compound name

4-propan-2-ylsulfanylbenzenecarbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 211.04893 Da
Monoisotopic Mass: 3.1
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]+	212.056206	142.8
[M+Na]+	234.038148	149.6
[M-H]-	210.041654	145.6
[M+NH4]+	229.082753	161.6
[M+K]+	250.012088	144.6
[M+H-H2O]+	194.046190	136.7
[M+HCOO]-	256.047131	154.0
[M+CH3COO]-	270.062781	189.0
[M+Na-2H]-	232.023596	141.6
[M]+	211.04838142	142.6
[M]-	211.04947858	142.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.