CID 10966

Ethyl isothiocyanate

Structural Information

Molecular Formula

SMILES

CCN=C=S

InChI

InChI=1S/C3H5NS/c1-2-4-3-5/h2H2,1H3

InChIKey

HBNYJWAFDZLWRS-UHFFFAOYSA-N

Compound name

isothiocyanatoethane

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 15
References: 4461
Patents: 87.01427 Da
Monoisotopic Mass: 1.5
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]+	88.021546	112.0
[M+Na]+	110.00349	120.8
[M-H]-	86.006994	114.5
[M+NH4]+	105.04809	136.8
[M+K]+	125.97743	120.0
[M+H-H2O]+	70.011530	107.5
[M+HCOO]-	132.01247	134.0
[M+CH3COO]-	146.02812	167.0
[M+Na-2H]-	107.98894	117.7
[M]+	87.013721	113.8
[M]-	87.014819	113.8

Literature stripe

literature stripe

Patent stripe

patents stripe