PubChemLite - Nsc642618 (C24H21N4O5)

Structural Information

Molecular Formula

SMILES

C1OC2=C(O1)C=C(C=C2)/C=C(/C(=O)NNC(=O)C[N+]3=CC=CC=C3)\NC(=O)C4=CC=CC=C4

InChI

InChI=1S/C24H20N4O5/c29-22(15-28-11-5-2-6-12-28)26-27-24(31)19(25-23(30)18-7-3-1-4-8-18)13-17-9-10-20-21(14-17)33-16-32-20/h1-14H,15-16H2,(H2-,25,26,27,29,30,31)/p+1/b19-13-

InChIKey

YMKCZURXZAKKDZ-UYRXBGFRSA-O

Compound name

N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-[2-(2-pyridin-1-ium-1-ylacetyl)hydrazinyl]prop-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]+	446.15846	206.3
[M+Na]+	468.14040	206.9
[M-H]-	444.14390	216.0
[M+NH4]+	463.18500	210.8
[M+K]+	484.11434	199.9
[M+H-H2O]+	428.14844	198.0
[M+HCOO]-	490.14938	224.4
[M+CH3COO]-	504.16503	225.9
[M+Na-2H]-	466.12585	211.5
[M]+	445.15063	204.3
[M]-	445.15173	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.15846

206.3

[M+Na]+

468.14040

206.9

[M-H]-

444.14390

216.0

[M+NH4]+

463.18500

210.8

[M+K]+

484.11434

199.9

[M+H-H2O]+

428.14844

198.0

[M+HCOO]-

490.14938

224.4

[M+CH3COO]-

504.16503

225.9

[M+Na-2H]-

466.12585

211.5

[M]+

445.15063

204.3

[M]-

445.15173

204.3

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

Nsc642618

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe