CID 3032588

13037-29-1

Structural Information

Molecular Formula

C₉H₁₀ClNS₂

SMILES

CCSC(=S)NC1=CC(=CC=C1)Cl

InChI

InChI=1S/C9H10ClNS2/c1-2-13-9(12)11-8-5-3-4-7(10)6-8/h3-6H,2H2,1H3,(H,11,12)

InChIKey

VKJZJFMDTGSGGW-UHFFFAOYSA-N

Compound name

ethyl N-(3-chlorophenyl)carbamodithioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 230.99432 Da
Monoisotopic Mass: 3.6
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]+	232.00160	143.7
[M+Na]+	253.98354	152.0
[M-H]-	229.98704	147.5
[M+NH4]+	249.02814	163.2
[M+K]+	269.95748	145.6
[M+H-H2O]+	213.99158	139.0
[M+HCOO]-	275.99252	152.6
[M+CH3COO]-	290.00817	188.3
[M+Na-2H]-	251.96899	144.6
[M]+	230.99377	146.4
[M]-	230.99487	146.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe