PubChemLite - Chembl360235 (C25H23ClN6O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=CC=C(C=C2)[N+](=O)[O-])C(=O)CN(C(=O)C3=CC=NC=C3)/N=C/C4=CC=C(C=C4)Cl

InChI

InChI=1S/C25H23ClN6O4/c26-21-3-1-19(2-4-21)17-28-31(25(34)20-9-11-27-12-10-20)18-24(33)30-15-13-29(14-16-30)22-5-7-23(8-6-22)32(35)36/h1-12,17H,13-16,18H2/b28-17+

InChIKey

CFHDGOXCNRVJGJ-OGLMXYFKSA-N

Compound name

N-[(E)-(4-chlorophenyl)methylideneamino]-N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]pyridine-4-carboxamide

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]+	507.15422	216.2
[M+Na]+	529.13616	216.2
[M-H]-	505.13966	225.3
[M+NH4]+	524.18076	216.9
[M+K]+	545.11010	207.2
[M+H-H2O]+	489.14420	206.0
[M+HCOO]-	551.14514	229.7
[M+CH3COO]-	565.16079	240.8
[M+Na-2H]-	527.12161	219.5
[M]+	506.14639	213.5
[M]-	506.14749	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.15422

216.2

[M+Na]+

529.13616

216.2

[M-H]-

505.13966

225.3

[M+NH4]+

524.18076

216.9

[M+K]+

545.11010

207.2

[M+H-H2O]+

489.14420

206.0

[M+HCOO]-

551.14514

229.7

[M+CH3COO]-

565.16079

240.8

[M+Na-2H]-

527.12161

219.5

[M]+

506.14639

213.5

[M]-

506.14749

213.5

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

Chembl360235

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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