CID 3033540

Phenyl propyldithiocarbamate

Structural Information

Molecular Formula

C₁₀H₁₃NS₂

SMILES

CCCNC(=S)SC1=CC=CC=C1

InChI

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

InChIKey

WHLCFAJLUWTIBP-UHFFFAOYSA-N

Compound name

phenyl N-propylcarbamodithioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 211.04893 Da
Monoisotopic Mass: 3.5
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	142.9
[M+Na]+	234.038148	149.5
[M-H]-	210.041654	146.0
[M+NH4]+	229.082753	162.1
[M+K]+	250.012088	144.4
[M+H-H2O]+	194.046190	136.6
[M+HCOO]-	256.047131	156.0
[M+CH3COO]-	270.062781	186.5
[M+Na-2H]-	232.023596	144.3
[M]+	211.04838142	143.8
[M]-	211.04947858	143.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe