CID 162488

Sodium dioctyldithiocarbamate

Structural Information

Molecular Formula

C₁₇H₃₅NS₂

SMILES

CCCCCCCCN(CCCCCCCC)C(=S)S

InChI

InChI=1S/C17H35NS2/c1-3-5-7-9-11-13-15-18(17(19)20)16-14-12-10-8-6-4-2/h3-16H2,1-2H3,(H,19,20)

InChIKey

MGJYZNJAQSLHOL-UHFFFAOYSA-N

Compound name

dioctylcarbamodithioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 457
Patents: 317.2211 Da
Monoisotopic Mass: 7.7
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]+	318.228376	179.0
[M+Na]+	340.210318	180.7
[M-H]-	316.213824	178.3
[M+NH4]+	335.254923	194.5
[M+K]+	356.184258	176.0
[M+H-H2O]+	300.218360	171.1
[M+HCOO]-	362.219301	188.1
[M+CH3COO]-	376.234951	215.7
[M+Na-2H]-	338.195766	173.6
[M]+	317.22055142	185.8
[M]-	317.22164858	185.8

Literature stripe

literature stripe

Patent stripe

patents stripe