CID 170918574

Methyl 4-isothiocyanatopyridine-2-carboxylate

Structural Information

Molecular Formula

C₈H₆N₂O₂S

SMILES

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

InChI

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

InChIKey

ZKNPXVPCMMPIQH-UHFFFAOYSA-N

Compound name

methyl 4-isothiocyanatopyridine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
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]+	195.022276	137.8
[M+Na]+	217.004218	147.0
[M-H]-	193.007724	142.1
[M+NH4]+	212.048823	157.0
[M+K]+	232.978158	144.5
[M+H-H2O]+	177.012260	130.9
[M+HCOO]-	239.013201	158.6
[M+CH3COO]-	253.028851	184.2
[M+Na-2H]-	214.989666	142.2
[M]+	194.01445142	141.4
[M]-	194.01554858	141.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.