CID 54706

Brn 5161402

Structural Information

Molecular Formula

C₂₂H₂₄N₄O₃

SMILES

CCC(C(=O)NC1=C(N(N(C1=O)C2=CC=CC=C2)C)C)NC(=O)C3=CC=CC=C3

InChI

InChI=1S/C22H24N4O3/c1-4-18(23-20(27)16-11-7-5-8-12-16)21(28)24-19-15(2)25(3)26(22(19)29)17-13-9-6-10-14-17/h5-14,18H,4H2,1-3H3,(H,23,27)(H,24,28)

InChIKey

QHKZSPDLCANHFO-UHFFFAOYSA-N

Compound name

N-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl]benzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 392.18484 Da
Monoisotopic Mass: 3.3
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]+	393.192116	194.7
[M+Na]+	415.174058	200.3
[M-H]-	391.177564	202.6
[M+NH4]+	410.218663	204.1
[M+K]+	431.147998	195.8
[M+H-H2O]+	375.182100	184.2
[M+HCOO]-	437.183041	216.1
[M+CH3COO]-	451.198691	227.1
[M+Na-2H]-	413.159506	193.5
[M]+	392.18429142	196.2
[M]-	392.18538858	196.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.