CID 53485627

3-bromo-6-methoxypicolinonitrile

Structural Information

Molecular Formula

C₇H₅BrN₂O

SMILES

COC1=NC(=C(C=C1)Br)C#N

InChI

InChI=1S/C7H5BrN2O/c1-11-7-3-2-5(8)6(4-9)10-7/h2-3H,1H3

InChIKey

QDGRHOJWSDHVSS-UHFFFAOYSA-N

Compound name

3-bromo-6-methoxypyridine-2-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 77
Patents: 211.95853 Da
Monoisotopic Mass: 1.9
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]+	212.965806	128.1
[M+Na]+	234.947748	142.7
[M-H]-	210.951254	131.8
[M+NH4]+	229.992353	147.3
[M+K]+	250.921688	132.2
[M+H-H2O]+	194.955790	121.1
[M+HCOO]-	256.956731	148.5
[M+CH3COO]-	270.972381	195.6
[M+Na-2H]-	232.933196	136.8
[M]+	211.95798142	141.6
[M]-	211.95907858	141.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe