CID 81751

Propane-1,3-diyl bis(thiocyanate)

Structural Information

Molecular Formula

C₅H₆N₂S₂

SMILES

C(CSC#N)CSC#N

InChI

InChI=1S/C5H6N2S2/c6-4-8-2-1-3-9-5-7/h1-3H2

InChIKey

REUWYUITIHLJNM-UHFFFAOYSA-N

Compound name

3-thiocyanatopropyl thiocyanate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 157.99724 Da
Monoisotopic Mass: 2.0
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]+	159.00452	143.7
[M+Na]+	180.98646	150.8
[M+NH4]+	176.03106	145.4
[M+K]+	196.96040	139.7
[M-H]-	156.98996	133.8
[M+Na-2H]-	178.97191	142.6
[M]+	157.99669	141.2
[M]-	157.99779	141.2

Literature stripe

literature stripe

Patent stripe

patents stripe