CID 3032646

16022-44-9

Structural Information

Molecular Formula

C₁₀H₁₃NS₂

SMILES

CSC(=S)NCCC1=CC=CC=C1

InChI

InChI=1S/C10H13NS2/c1-13-10(12)11-8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,11,12)

InChIKey

CHQKWKSZGCZEQE-UHFFFAOYSA-N

Compound name

methyl N-(2-phenylethyl)carbamodithioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12
Patents: 211.04893 Da
Monoisotopic Mass: 3.0
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	142.9
[M+Na]+	234.03815	149.5
[M-H]-	210.04165	146.0
[M+NH4]+	229.08275	162.1
[M+K]+	250.01209	144.4
[M+H-H2O]+	194.04619	136.6
[M+HCOO]-	256.04713	156.0
[M+CH3COO]-	270.06278	186.5
[M+Na-2H]-	232.02360	144.3
[M]+	211.04838	143.8
[M]-	211.04948	143.8

Literature stripe

literature stripe

Patent stripe

patents stripe