CID 130049042

2-bromo-5-isothiocyanatopyridine

Structural Information

Molecular Formula

C₆H₃BrN₂S

SMILES

C1=CC(=NC=C1N=C=S)Br

InChI

InChI=1S/C6H3BrN2S/c7-6-2-1-5(3-8-6)9-4-10/h1-3H

InChIKey

VVILLOMKUYMNRT-UHFFFAOYSA-N

Compound name

2-bromo-5-isothiocyanatopyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 213.92003 Da
Monoisotopic Mass: 3.3
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]+	214.92731	123.7
[M+Na]+	236.90925	127.8
[M+NH4]+	231.95385	129.4
[M+K]+	252.88319	125.8
[M-H]-	212.91275	125.2
[M+Na-2H]-	234.89470	129.0
[M]+	213.91948	123.9
[M]-	213.92058	123.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.