CID 382245

Nsc669700

Structural Information

Molecular Formula

C₈H₄N₂S₂

SMILES

C(CC#CSC#N)C#CSC#N

InChI

InChI=1S/C8H4N2S2/c9-7-11-5-3-1-2-4-6-12-8-10/h1-2H2

InChIKey

CSIXXMVWGHPMTG-UHFFFAOYSA-N

Compound name

6-thiocyanatohexa-1,5-diynyl thiocyanate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 191.9816 Da
Monoisotopic Mass: 3.2
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]+	192.98888	165.1
[M+Na]+	214.97082	170.7
[M-H]-	190.97432	170.1
[M+NH4]+	210.01542	169.9
[M+K]+	230.94476	170.0
[M+H-H2O]+	174.97886	158.0
[M+HCOO]-	236.97980	164.4
[M+CH3COO]-	250.99545	243.6
[M+Na-2H]-	212.95627	162.2
[M]+	191.98105	161.1
[M]-	191.98215	161.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.