CID 4001236

108722-47-0

Structural Information

Molecular Formula

C₁₂H₁₃N₂

SMILES

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

InChI

InChI=1S/C12H12N2/c13-12-6-8-14(9-7-12)10-11-4-2-1-3-5-11/h1-9,13H,10H2/p+1

InChIKey

KHFPLJSUSKBXHP-UHFFFAOYSA-O

Compound name

1-benzylpyridin-1-ium-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 185.10788 Da
Monoisotopic Mass: 2.3
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]+	186.11516	140.9
[M+Na]+	208.09710	148.4
[M-H]-	184.10060	146.2
[M+NH4]+	203.14170	158.5
[M+K]+	224.07104	138.9
[M+H-H2O]+	168.10514	135.9
[M+HCOO]-	230.10608	164.8
[M+CH3COO]-	244.12173	177.3
[M+Na-2H]-	206.08255	151.0
[M]+	185.10733	137.4
[M]-	185.10843	137.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe