CID 12867210

80555-60-8

Structural Information

Molecular Formula

C₇H₁₄N₂S₄

SMILES

CC(CNC(=S)SC)NC(=S)SC

InChI

InChI=1S/C7H14N2S4/c1-5(9-7(11)13-3)4-8-6(10)12-2/h5H,4H2,1-3H3,(H,8,10)(H,9,11)

InChIKey

GOMJEJQEUFBFHF-UHFFFAOYSA-N

Compound name

methyl N-[1-(methylsulfanylcarbothioylamino)propan-2-yl]carbamodithioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 254.00398 Da
Monoisotopic Mass: 2.4
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]+	255.01126	152.5
[M+Na]+	276.99320	155.9
[M-H]-	252.99670	149.4
[M+NH4]+	272.03780	167.4
[M+K]+	292.96714	147.1
[M+H-H2O]+	237.00124	145.0
[M+HCOO]-	299.00218	149.6
[M+CH3COO]-	313.01783	198.2
[M+Na-2H]-	274.97865	149.8
[M]+	254.00343	148.1
[M]-	254.00453	148.1

Literature stripe

literature stripe

Patent stripe

patents stripe