CID 97065

73908-96-0

Structural Information

Molecular Formula

C₁₀H₁₄N₂S₂

SMILES

C1CCCC(C(CC1)SC#N)SC#N

InChI

InChI=1S/C10H14N2S2/c11-7-13-9-5-3-1-2-4-6-10(9)14-8-12/h9-10H,1-6H2

InChIKey

ZPEGMCSXWLQQFW-UHFFFAOYSA-N

Compound name

(2-thiocyanatocyclooctyl) thiocyanate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 226.05984 Da
Monoisotopic Mass: 4.0
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]+	227.067116	147.4
[M+Na]+	249.049058	152.6
[M-H]-	225.052564	149.9
[M+NH4]+	244.093663	153.4
[M+K]+	265.022998	152.0
[M+H-H2O]+	209.057100	140.9
[M+HCOO]-	271.058041	149.0
[M+CH3COO]-	285.073691	150.3
[M+Na-2H]-	247.034506	145.9
[M]+	226.05929142	143.9
[M]-	226.06038858	143.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe