CID 14613668

Ethyl 2-isothiocyanatopyridine-3-carboxylate

Structural Information

Molecular Formula

C₉H₈N₂O₂S

SMILES

CCOC(=O)C1=C(N=CC=C1)N=C=S

InChI

InChI=1S/C9H8N2O2S/c1-2-13-9(12)7-4-3-5-10-8(7)11-6-14/h3-5H,2H2,1H3

InChIKey

NGFKXYJJJIMWRR-UHFFFAOYSA-N

Compound name

ethyl 2-isothiocyanatopyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 208.03065 Da
Monoisotopic Mass: 2.8
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]+	209.03793	144.4
[M+Na]+	231.01987	156.0
[M+NH4]+	226.06447	151.9
[M+K]+	246.99381	148.0
[M-H]-	207.02337	146.0
[M+Na-2H]-	229.00532	150.2
[M]+	208.03010	146.8
[M]-	208.03120	146.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.