CID 421331

73840-37-6

Structural Information

Molecular Formula

C₁₂H₁₁BrN

SMILES

C1=CC=C(C=C1)C[N+]2=CC=CC(=C2)Br

InChI

InChI=1S/C12H11BrN/c13-12-7-4-8-14(10-12)9-11-5-2-1-3-6-11/h1-8,10H,9H2/q+1

InChIKey

NGDQMQBJVDRLRL-UHFFFAOYSA-N

Compound name

1-benzyl-3-bromopyridin-1-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 248.00749 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]+	249.01477	149.0
[M+Na]+	270.99671	160.3
[M-H]-	247.00021	157.2
[M+NH4]+	266.04131	168.4
[M+K]+	286.97065	143.6
[M+H-H2O]+	231.00475	150.7
[M+HCOO]-	293.00569	170.0
[M+CH3COO]-	307.02134	184.0
[M+Na-2H]-	268.98216	160.2
[M]+	248.00694	166.3
[M]-	248.00804	166.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe