CID 13191750

87848-95-1

Structural Information

Molecular Formula

C₁₃H₁₀BrNO

SMILES

CC1=CC=C(C=C1)C(=O)C2=NC(=CC=C2)Br

InChI

InChI=1S/C13H10BrNO/c1-9-5-7-10(8-6-9)13(16)11-3-2-4-12(14)15-11/h2-8H,1H3

InChIKey

GPAAZRAEAPEXOR-UHFFFAOYSA-N

Compound name

(6-bromopyridin-2-yl)-(4-methylphenyl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 274.99457 Da
Monoisotopic Mass: 3.9
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]+	276.00185	151.3
[M+Na]+	297.98379	163.0
[M-H]-	273.98729	159.5
[M+NH4]+	293.02839	169.9
[M+K]+	313.95773	151.4
[M+H-H2O]+	257.99183	150.3
[M+HCOO]-	319.99277	171.7
[M+CH3COO]-	334.00842	195.5
[M+Na-2H]-	295.96924	158.4
[M]+	274.99402	170.1
[M]-	274.99512	170.1

Literature stripe

literature stripe

Patent stripe

patents stripe