PubChemLite - 4-pyridinecarboxylic acid, 1-[2-[4-(1,3-benzodioxol-4-yl)-1-piperazinyl]-2-oxoethyl]-2-[(1e)-(2-chlorophenyl)methylene]hydrazide (C26H24ClN5O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=C3C(=CC=C2)OCO3)C(=O)CN(C(=O)C4=CC=NC=C4)/N=C/C5=CC=CC=C5Cl

InChI

InChI=1S/C26H24ClN5O4/c27-21-5-2-1-4-20(21)16-29-32(26(34)19-8-10-28-11-9-19)17-24(33)31-14-12-30(13-15-31)22-6-3-7-23-25(22)36-18-35-23/h1-11,16H,12-15,17-18H2/b29-16+

InChIKey

IHRWFLRCZHFJQI-MUFRIFMGSA-N

Compound name

N-[2-[4-(1,3-benzodioxol-4-yl)piperazin-1-yl]-2-oxoethyl]-N-[(E)-(2-chlorophenyl)methylideneamino]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]+	506.15895	219.8
[M+Na]+	528.14089	222.7
[M-H]-	504.14439	231.4
[M+NH4]+	523.18549	221.8
[M+K]+	544.11483	219.8
[M+H-H2O]+	488.14893	206.2
[M+HCOO]-	550.14987	229.7
[M+CH3COO]-	564.16552	225.8
[M+Na-2H]-	526.12634	219.2
[M]+	505.15112	221.3
[M]-	505.15222	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.15895

219.8

[M+Na]+

528.14089

222.7

[M-H]-

504.14439

231.4

[M+NH4]+

523.18549

221.8

[M+K]+

544.11483

219.8

[M+H-H2O]+

488.14893

206.2

[M+HCOO]-

550.14987

229.7

[M+CH3COO]-

564.16552

225.8

[M+Na-2H]-

526.12634

219.2

[M]+

505.15112

221.3

[M]-

505.15222

221.3

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

4-pyridinecarboxylic acid, 1-[2-[4-(1,3-benzodioxol-4-yl)-1-piperazinyl]-2-oxoethyl]-2-[(1e)-(2-chlorophenyl)methylene]hydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe