CID 99741

73909-05-4

Structural Information

Molecular Formula

C₅H₅NO₂S₂

SMILES

C1C(C=CS1(=O)=O)SC#N

InChI

InChI=1S/C5H5NO2S2/c6-4-9-5-1-2-10(7,8)3-5/h1-2,5H,3H2

InChIKey

FPVZCZACFVXKAJ-UHFFFAOYSA-N

Compound name

(1,1-dioxo-2,3-dihydrothiophen-3-yl) thiocyanate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 174.97617 Da
Monoisotopic Mass: 0.3
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]+	175.983446	140.6
[M+Na]+	197.965388	153.6
[M-H]-	173.968894	145.8
[M+NH4]+	193.009993	163.3
[M+K]+	213.939328	150.2
[M+H-H2O]+	157.973430	130.6
[M+HCOO]-	219.974371	152.5
[M+CH3COO]-	233.990021	186.0
[M+Na-2H]-	195.950836	142.6
[M]+	174.97562142	139.0
[M]-	174.97671858	139.0

Literature stripe

literature stripe

Patent stripe

patents stripe