CID 379664

2,3-dichloroallyl thiocyanate

Structural Information

Molecular Formula

C₄H₃Cl₂NS

SMILES

C(C(=CCl)Cl)SC#N

InChI

InChI=1S/C4H3Cl2NS/c5-1-4(6)2-8-3-7/h1H,2H2

InChIKey

JCTDRDLCLPFQSF-UHFFFAOYSA-N

Compound name

2,3-dichloroprop-2-enyl thiocyanate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 166.93633 Da
Monoisotopic Mass: 2.3
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]+	167.94361	131.0
[M+Na]+	189.92555	142.3
[M-H]-	165.92905	132.7
[M+NH4]+	184.97015	151.5
[M+K]+	205.89949	138.2
[M+H-H2O]+	149.93359	122.5
[M+HCOO]-	211.93453	137.7
[M+CH3COO]-	225.95018	187.3
[M+Na-2H]-	187.91100	133.5
[M]+	166.93578	129.6
[M]-	166.93688	129.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.