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
5
Annotation Hits

30
References

3658
Patents

308.12732 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.134596 171.5
[M+Na]+ 331.116538 180.9
[M-H]- 307.120044 178.5
[M+NH4]+ 326.161143 183.6
[M+K]+ 347.090478 175.5
[M+H-H2O]+ 291.124580 161.0
[M+HCOO]- 353.125521 193.7
[M+CH3COO]- 367.141171 182.9
[M+Na-2H]- 329.101986 174.1
[M]+ 308.12677142 172.9
[M]- 308.12786858 172.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe