CID 4487

Nifenazone

Structural Information

Molecular Formula

C₁₇H₁₆N₄O₂

SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C3=CN=CC=C3

InChI

InChI=1S/C17H16N4O2/c1-12-15(19-16(22)13-7-6-10-18-11-13)17(23)21(20(12)2)14-8-4-3-5-9-14/h3-11H,1-2H3,(H,19,22)

InChIKey

BRZANEXCSZCZCI-UHFFFAOYSA-N

Compound name

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)pyridine-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 30
References: 3649
Patents: 308.12732 Da
Monoisotopic Mass: 2.0
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]+	309.13460	171.5
[M+Na]+	331.11654	180.9
[M-H]-	307.12004	178.5
[M+NH4]+	326.16114	183.6
[M+K]+	347.09048	175.5
[M+H-H2O]+	291.12458	161.0
[M+HCOO]-	353.12552	193.7
[M+CH3COO]-	367.14117	182.9
[M+Na-2H]-	329.10199	174.1
[M]+	308.12677	172.9
[M]-	308.12787	172.9

Literature stripe

literature stripe

Patent stripe

patents stripe