CID 24229746

3-bromo-5-isocyanatopyridine

Structural Information

Molecular Formula

C₆H₃BrN₂O

SMILES

C1=C(C=NC=C1Br)N=C=O

InChI

InChI=1S/C6H3BrN2O/c7-5-1-6(9-4-10)3-8-2-5/h1-3H

InChIKey

PNEYUZGELZQGCX-UHFFFAOYSA-N

Compound name

3-bromo-5-isocyanatopyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 197.94289 Da
Monoisotopic Mass: 2.3
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]+	198.95017	130.4
[M+Na]+	220.93211	134.4
[M+NH4]+	215.97671	135.2
[M+K]+	236.90605	134.1
[M-H]-	196.93561	131.2
[M+Na-2H]-	218.91756	135.4
[M]+	197.94234	129.9
[M]-	197.94344	129.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe