CID 3032415

Ethyl benzyldithiocarbamate

Structural Information

Molecular Formula

C₁₀H₁₃NS₂

SMILES

CCSC(=S)NCC1=CC=CC=C1

InChI

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

InChIKey

PCGBGOAQVPXBFI-UHFFFAOYSA-N

Compound name

ethyl N-benzylcarbamodithioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 211.04893 Da
Monoisotopic Mass: 2.9
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

No literature data available for this compound.

Patent stripe

patents stripe