CID 19035076

1,3-isothiocyanato ketone

Structural Information

Molecular Formula

SMILES

C(=O)N=C=S

InChI

InChI=1S/C2HNOS/c4-1-3-2-5/h1H

InChIKey

KRCVXMSVJIKJRF-UHFFFAOYSA-N

Compound name

formyl isothiocyanate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 284
Patents: 86.97788 Da
Monoisotopic Mass: 1.6
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]+	87.985156	109.8
[M+Na]+	109.967098	119.2
[M-H]-	85.970604	112.5
[M+NH4]+	105.011703	134.5
[M+K]+	125.941038	118.5
[M+H-H2O]+	69.975140	105.3
[M+HCOO]-	131.976081	132.6
[M+CH3COO]-	145.991731	164.9
[M+Na-2H]-	107.952546	116.1
[M]+	86.97733142	112.0
[M]-	86.97842858	112.0

Literature stripe

literature stripe

Patent stripe

patents stripe