CID 417976

Sodium butyl trithiocarbonate

Structural Information

Molecular Formula

C₅H₁₀S₃

SMILES

CCCCSC(=S)S

InChI

InChI=1S/C5H10S3/c1-2-3-4-8-5(6)7/h2-4H2,1H3,(H,6,7)

InChIKey

QLTQROJDYKELLI-UHFFFAOYSA-N

Compound name

butylsulfanylmethanedithioic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 164
Patents: 165.99446 Da
Monoisotopic Mass: 3.1
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]+	167.001736	129.4
[M+Na]+	188.983678	136.6
[M-H]-	164.987184	129.0
[M+NH4]+	184.028283	150.0
[M+K]+	204.957618	131.7
[M+H-H2O]+	148.991720	124.1
[M+HCOO]-	210.992661	134.6
[M+CH3COO]-	225.008311	178.8
[M+Na-2H]-	186.969126	127.9
[M]+	165.99391142	130.5
[M]-	165.99500858	130.5

Literature stripe

literature stripe

Patent stripe

patents stripe