CID 59846621

898908-81-1

Structural Information

Molecular Formula

C₈H₆N₂O₂S

SMILES

COC(=O)C1=C(C=CC=N1)N=C=S

InChI

InChI=1S/C8H6N2O2S/c1-12-8(11)7-6(10-5-13)3-2-4-9-7/h2-4H,1H3

InChIKey

KEDYZDAIAWNOJG-UHFFFAOYSA-N

Compound name

methyl 3-isothiocyanatopyridine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 194.015 Da
Monoisotopic Mass: 2.4
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]+	195.02228	140.1
[M+Na]+	217.00422	151.9
[M+NH4]+	212.04882	147.7
[M+K]+	232.97816	144.1
[M-H]-	193.00772	141.7
[M+Na-2H]-	214.98967	146.2
[M]+	194.01445	142.5
[M]-	194.01555	142.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe