CID 209131

19293-85-7

Structural Information

Molecular Formula

C₁₆H₂₀N₄O₂

SMILES

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

InChI

InChI=1S/C16H18N4O2/c17-15(21)13-5-3-9-19(11-13)7-1-2-8-20-10-4-6-14(12-20)16(18)22/h3-6,9-12H,1-2,7-8H2,(H2-2,17,18,21,22)/p+2

InChIKey

MZVFSRSMUOVAGM-UHFFFAOYSA-P

Compound name

1-[4-(3-carbamoylpyridin-1-ium-1-yl)butyl]pyridin-1-ium-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 300.15863 Da
Monoisotopic Mass: 0.1
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]+	301.165906	172.5
[M+Na]+	323.147848	177.5
[M-H]-	299.151354	175.9
[M+NH4]+	318.192453	182.6
[M+K]+	339.121788	162.1
[M+H-H2O]+	283.155890	168.1
[M+HCOO]-	345.156831	192.1
[M+CH3COO]-	359.172481	194.7
[M+Na-2H]-	321.133296	179.6
[M]+	300.15808142	168.3
[M]-	300.15917858	168.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe