PubChemLite - Nsc642567 (C25H20ClN5O4)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1NC(=O)CC(=O)N2C(=O)C(C(=N2)C3=CC=CC=C3)N=NC4=CC=C(C=C4)Cl

InChI

InChI=1S/C25H20ClN5O4/c1-35-20-10-6-5-9-19(20)27-21(32)15-22(33)31-25(34)24(23(30-31)16-7-3-2-4-8-16)29-28-18-13-11-17(26)12-14-18/h2-14,24H,15H2,1H3,(H,27,32)

InChIKey

LGWYBQFNPXEUSO-UHFFFAOYSA-N

Compound name

3-[4-[(4-chlorophenyl)diazenyl]-5-oxo-3-phenyl-4H-pyrazol-1-yl]-N-(2-methoxyphenyl)-3-oxopropanamide

Related CIDs

2D Structure

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]+	490.12768	216.1
[M+Na]+	512.10962	222.3
[M-H]-	488.11312	229.1
[M+NH4]+	507.15422	222.7
[M+K]+	528.08356	216.9
[M+H-H2O]+	472.11766	203.4
[M+HCOO]-	534.11860	236.6
[M+CH3COO]-	548.13425	246.6
[M+Na-2H]-	510.09507	216.2
[M]+	489.11985	221.4
[M]-	489.12095	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.12768

216.1

[M+Na]+

512.10962

222.3

[M-H]-

488.11312

229.1

[M+NH4]+

507.15422

222.7

[M+K]+

528.08356

216.9

[M+H-H2O]+

472.11766

203.4

[M+HCOO]-

534.11860

236.6

[M+CH3COO]-

548.13425

246.6

[M+Na-2H]-

510.09507

216.2

[M]+

489.11985

221.4

[M]-

489.12095

221.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Nsc642567

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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