PubChemLite - Nsc657726 (C21H16ClN5O5)

Structural Information

Molecular Formula

SMILES

C1OC2=C(O1)C=C(C=C2)/C=C(/C(=O)NNC3=C(C(=O)NN=C3)Cl)\NC(=O)C4=CC=CC=C4

InChI

InChI=1S/C21H16ClN5O5/c22-18-15(10-23-26-21(18)30)25-27-20(29)14(24-19(28)13-4-2-1-3-5-13)8-12-6-7-16-17(9-12)32-11-31-16/h1-10H,11H2,(H,24,28)(H,27,29)(H2,25,26,30)/b14-8-

InChIKey

MCGFWYLCGWFIJW-ZSOIEALJSA-N

Compound name

N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(5-chloro-6-oxo-1H-pyridazin-4-yl)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

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]+	454.09126	203.4
[M+Na]+	476.07320	208.3
[M-H]-	452.07670	211.6
[M+NH4]+	471.11780	207.7
[M+K]+	492.04714	204.6
[M+H-H2O]+	436.08124	193.3
[M+HCOO]-	498.08218	216.8
[M+CH3COO]-	512.09783	210.8
[M+Na-2H]-	474.05865	206.4
[M]+	453.08343	204.9
[M]-	453.08453	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.09126

203.4

[M+Na]+

476.07320

208.3

[M-H]-

452.07670

211.6

[M+NH4]+

471.11780

207.7

[M+K]+

492.04714

204.6

[M+H-H2O]+

436.08124

193.3

[M+HCOO]-

498.08218

216.8

[M+CH3COO]-

512.09783

210.8

[M+Na-2H]-

474.05865

206.4

[M]+

453.08343

204.9

[M]-

453.08453

204.9

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

Nsc657726

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe