CID 8987

Ditiocarb

Structural Information

Molecular Formula

C₅H₁₁NS₂

SMILES

CCN(CC)C(=S)S

InChI

InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)

InChIKey

LMBWSYZSUOEYSN-UHFFFAOYSA-N

Compound name

diethylcarbamodithioic acid

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 2085
References: 48329
Patents: 149.0333 Da
Monoisotopic Mass: 1.6
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]+	150.040576	128.3
[M+Na]+	172.022518	135.1
[M-H]-	148.026024	130.1
[M+NH4]+	167.067123	150.5
[M+K]+	187.996458	133.5
[M+H-H2O]+	132.030560	122.7
[M+HCOO]-	194.031501	141.1
[M+CH3COO]-	208.047151	180.6
[M+Na-2H]-	170.007966	128.3
[M]+	149.03275142	130.8
[M]-	149.03384858	130.8

Literature stripe

literature stripe

Patent stripe

patents stripe