CID 3022101

Sr 41673

Structural Information

Molecular Formula

C₁₅H₁₆N₄O₃

SMILES

C1CN(CCC1O)C2=NN=C(C=C2)C3=CC=CC=C3[N+](=O)[O-]

InChI

InChI=1S/C15H16N4O3/c20-11-7-9-18(10-8-11)15-6-5-13(16-17-15)12-3-1-2-4-14(12)19(21)22/h1-6,11,20H,7-10H2

InChIKey

MCNXPIUSIOFZAX-UHFFFAOYSA-N

Compound name

1-[6-(2-nitrophenyl)pyridazin-3-yl]piperidin-4-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 300.12225 Da
Monoisotopic Mass: 1.7
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]+	301.12953	167.7
[M+Na]+	323.11147	172.2
[M-H]-	299.11497	171.7
[M+NH4]+	318.15607	176.3
[M+K]+	339.08541	163.3
[M+H-H2O]+	283.11951	161.1
[M+HCOO]-	345.12045	184.3
[M+CH3COO]-	359.13610	194.8
[M+Na-2H]-	321.09692	174.2
[M]+	300.12170	160.9
[M]-	300.12280	160.9

Literature stripe

literature stripe

Patent stripe

patents stripe