CID 5473863

1-styrylpyridinium bromide hydrate

Structural Information

Molecular Formula

C₁₃H₁₂N

SMILES

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

InChI

InChI=1S/C13H12N/c1-3-7-13(8-4-1)9-12-14-10-5-2-6-11-14/h1-12H/q+1/b12-9+

InChIKey

RJQWSGKDKPNQRQ-FMIVXFBMSA-N

Compound name

1-[(E)-2-phenylethenyl]pyridin-1-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 719
Patents: 182.09697 Da
Monoisotopic Mass: 3.1
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]+	183.10425	141.4
[M+Na]+	205.08619	148.7
[M-H]-	181.08969	146.7
[M+NH4]+	200.13079	159.3
[M+K]+	221.06013	139.0
[M+H-H2O]+	165.09423	136.3
[M+HCOO]-	227.09517	164.7
[M+CH3COO]-	241.11082	173.9
[M+Na-2H]-	203.07164	152.1
[M]+	182.09642	138.6
[M]-	182.09752	138.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe