CID 3033015

Phenyl isopropyldithiocarbamate

Structural Information

Molecular Formula

C₁₀H₁₃NS₂

SMILES

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

InChI

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

InChIKey

TVCNDRYQZHAVSA-UHFFFAOYSA-N

Compound name

phenyl N-propan-2-ylcarbamodithioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 211.04893 Da
Monoisotopic Mass: 3.4
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	143.4
[M+Na]+	234.038148	149.6
[M-H]-	210.041654	146.5
[M+NH4]+	229.082753	162.4
[M+K]+	250.012088	145.0
[M+H-H2O]+	194.046190	137.2
[M+HCOO]-	256.047131	155.3
[M+CH3COO]-	270.062781	187.3
[M+Na-2H]-	232.023596	143.8
[M]+	211.04838142	143.7
[M]-	211.04947858	143.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe