CID 69935

810-16-2

Structural Information

Molecular Formula

C₂₅H₃₀N₆O₂

SMILES

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

InChI

InChI=1S/C25H30N6O2/c1-18-22(24(32)30(28(18)5)20-13-9-7-10-14-20)26(3)17-27(4)23-19(2)29(6)31(25(23)33)21-15-11-8-12-16-21/h7-16H,17H2,1-6H3

InChIKey

GEFDLFMKEPTYLA-UHFFFAOYSA-N

Compound name

4-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylamino]methyl-methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 446.243 Da
Monoisotopic Mass: 3.2
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]+	447.250276	209.5
[M+Na]+	469.232218	219.9
[M-H]-	445.235724	222.7
[M+NH4]+	464.276823	218.0
[M+K]+	485.206158	214.7
[M+H-H2O]+	429.240260	197.5
[M+HCOO]-	491.241201	233.7
[M+CH3COO]-	505.256851	245.2
[M+Na-2H]-	467.217666	206.0
[M]+	446.24245142	217.8
[M]-	446.24354858	217.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.