CID 12362752

Sodium octyldithiocarbamate

Structural Information

Molecular Formula

C₉H₁₉NS₂

SMILES

CCCCCCCCNC(=S)S

InChI

InChI=1S/C9H19NS2/c1-2-3-4-5-6-7-8-10-9(11)12/h2-8H2,1H3,(H2,10,11,12)

InChIKey

WEDQZAOZTZPJOU-UHFFFAOYSA-N

Compound name

octylcarbamodithioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 205.09589 Da
Monoisotopic Mass: 4.1
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]+	206.103166	144.9
[M+Na]+	228.085108	149.9
[M-H]-	204.088614	144.3
[M+NH4]+	223.129713	164.2
[M+K]+	244.059048	145.8
[M+H-H2O]+	188.093150	138.8
[M+HCOO]-	250.094091	156.1
[M+CH3COO]-	264.109741	188.9
[M+Na-2H]-	226.070556	143.7
[M]+	205.09534142	147.6
[M]-	205.09643858	147.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe