CID 85716035

Bis(4-isothiocyanatobutyl) disulfide

Structural Information

Molecular Formula

C₁₀H₁₆N₂S₄

SMILES

C(CCSSCCCCN=C=S)CN=C=S

InChI

InChI=1S/C10H16N2S4/c13-9-11-5-1-3-7-15-16-8-4-2-6-12-10-14/h1-8H2

InChIKey

WRUFJWLVOQYPJF-UHFFFAOYSA-N

Compound name

1-isothiocyanato-4-(4-isothiocyanatobutyldisulfanyl)butane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 2
Patents: 292.01962 Da
Monoisotopic Mass: 5.1
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]+	293.026896	162.4
[M+Na]+	315.008838	167.3
[M-H]-	291.012344	161.7
[M+NH4]+	310.053443	177.4
[M+K]+	330.982778	156.9
[M+H-H2O]+	275.016880	154.0
[M+HCOO]-	337.017821	165.2
[M+CH3COO]-	351.033471	208.6
[M+Na-2H]-	312.994286	161.1
[M]+	292.01907142	162.7
[M]-	292.02016858	162.7

Literature stripe

literature stripe

Patent stripe

patents stripe