CID 23658046

852023-54-2

Structural Information

Molecular Formula

C₉H₁₅ClN₂S₂

SMILES

CCCCCCSC(=NC#N)SCCl

InChI

InChI=1S/C9H15ClN2S2/c1-2-3-4-5-6-13-9(12-8-11)14-7-10/h2-7H2,1H3

InChIKey

DZFMDUZPMOHRNH-UHFFFAOYSA-N

Compound name

[chloromethylsulfanyl(hexylsulfanyl)methylidene]cyanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 250.03651 Da
Monoisotopic Mass: 5.0
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]+	251.04379	155.8
[M+Na]+	273.02573	164.3
[M-H]-	249.02923	158.6
[M+NH4]+	268.07033	173.6
[M+K]+	288.99967	160.7
[M+H-H2O]+	233.03377	144.7
[M+HCOO]-	295.03471	162.1
[M+CH3COO]-	309.05036	205.8
[M+Na-2H]-	271.01118	155.3
[M]+	250.03596	156.7
[M]-	250.03706	156.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe