CID 50989328

1-isothiocyanato-2-methanesulfonylethane

Structural Information

Molecular Formula

C₄H₇NO₂S₂

SMILES

CS(=O)(=O)CCN=C=S

InChI

InChI=1S/C4H7NO2S2/c1-9(6,7)3-2-5-4-8/h2-3H2,1H3

InChIKey

PXVHQFMYBFOZMY-UHFFFAOYSA-N

Compound name

1-isothiocyanato-2-methylsulfonylethane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 164.99182 Da
Monoisotopic Mass: 1.0
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]+	165.999096	130.9
[M+Na]+	187.981038	139.5
[M-H]-	163.984544	132.8
[M+NH4]+	183.025643	152.3
[M+K]+	203.954978	136.4
[M+H-H2O]+	147.989080	125.6
[M+HCOO]-	209.990021	145.8
[M+CH3COO]-	224.005671	177.4
[M+Na-2H]-	185.966486	134.1
[M]+	164.99127142	134.4
[M]-	164.99236858	134.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe