CID 212506

Antipyrine, 4-((p-phenylphenacylidene)amino)-

Structural Information

Molecular Formula

C₂₅H₂₃N₃O₂

SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NCC(=O)C3=CC=C(C=C3)C4=CC=CC=C4

InChI

InChI=1S/C25H23N3O2/c1-18-24(25(30)28(27(18)2)22-11-7-4-8-12-22)26-17-23(29)21-15-13-20(14-16-21)19-9-5-3-6-10-19/h3-16,26H,17H2,1-2H3

InChIKey

QISFIVUBOSXDFW-UHFFFAOYSA-N

Compound name

1,5-dimethyl-4-[[2-oxo-2-(4-phenylphenyl)ethyl]amino]-2-phenylpyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 397.17902 Da
Monoisotopic Mass: 3.8
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]+	398.186296	197.5
[M+Na]+	420.168238	205.1
[M-H]-	396.171744	208.3
[M+NH4]+	415.212843	206.7
[M+K]+	436.142178	197.9
[M+H-H2O]+	380.176280	185.7
[M+HCOO]-	442.177221	219.3
[M+CH3COO]-	456.192871	207.1
[M+Na-2H]-	418.153686	197.4
[M]+	397.17847142	198.7
[M]-	397.17956858	198.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.