CID 2735615

376646-64-9

Structural Information

Molecular Formula

C₁₂H₈BrNO

SMILES

C1=CC(=CC(=C1)Br)C2=C(C=NC=C2)C=O

InChI

InChI=1S/C12H8BrNO/c13-11-3-1-2-9(6-11)12-4-5-14-7-10(12)8-15/h1-8H

InChIKey

XRKWGCMKURRWTH-UHFFFAOYSA-N

Compound name

4-(3-bromophenyl)pyridine-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 56
Patents: 260.97894 Da
Monoisotopic Mass: 2.6
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]+	261.98622	146.4
[M+Na]+	283.96816	158.8
[M-H]-	259.97166	154.7
[M+NH4]+	279.01276	165.6
[M+K]+	299.94210	147.0
[M+H-H2O]+	243.97620	145.5
[M+HCOO]-	305.97714	168.1
[M+CH3COO]-	319.99279	192.0
[M+Na-2H]-	281.95361	155.2
[M]+	260.97839	165.5
[M]-	260.97949	165.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe