CID 12868088

2-chloro-3-isothiocyanatopyridine

Structural Information

Molecular Formula

C₆H₃ClN₂S

SMILES

C1=CC(=C(N=C1)Cl)N=C=S

InChI

InChI=1S/C6H3ClN2S/c7-6-5(9-4-10)2-1-3-8-6/h1-3H

InChIKey

JEFYJJWYKOFTHN-UHFFFAOYSA-N

Compound name

2-chloro-3-isothiocyanatopyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 52
Patents: 169.97055 Da
Monoisotopic Mass: 3.2
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]+	170.97783	131.0
[M+Na]+	192.95977	145.3
[M+NH4]+	188.00437	140.8
[M+K]+	208.93371	135.3
[M-H]-	168.96327	134.2
[M+Na-2H]-	190.94522	139.0
[M]+	169.97000	134.7
[M]-	169.97110	134.7

Literature stripe

literature stripe

Patent stripe

patents stripe