PubChemLite - Chembl179667 (C25H22Cl2FN5O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=CC=C(C=C2)F)C(=O)CN(C(=O)C3=CC=NC=C3)/N=C/C4=C(C=C(C=C4)Cl)Cl

InChI

InChI=1S/C25H22Cl2FN5O2/c26-20-2-1-19(23(27)15-20)16-30-33(25(35)18-7-9-29-10-8-18)17-24(34)32-13-11-31(12-14-32)22-5-3-21(28)4-6-22/h1-10,15-16H,11-14,17H2/b30-16+

InChIKey

MXNOIXPBNRNDMH-OKCVXOCRSA-N

Compound name

N-[(E)-(2,4-dichlorophenyl)methylideneamino]-N-[2-[4-(4-fluorophenyl)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]+	514.12074	218.0
[M+Na]+	536.10268	222.7
[M-H]-	512.10618	225.5
[M+NH4]+	531.14728	220.9
[M+K]+	552.07662	215.2
[M+H-H2O]+	496.11072	203.1
[M+HCOO]-	558.11166	224.8
[M+CH3COO]-	572.12731	223.4
[M+Na-2H]-	534.08813	216.7
[M]+	513.11291	218.4
[M]-	513.11401	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.12074

218.0

[M+Na]+

536.10268

222.7

[M-H]-

512.10618

225.5

[M+NH4]+

531.14728

220.9

[M+K]+

552.07662

215.2

[M+H-H2O]+

496.11072

203.1

[M+HCOO]-

558.11166

224.8

[M+CH3COO]-

572.12731

223.4

[M+Na-2H]-

534.08813

216.7

[M]+

513.11291

218.4

[M]-

513.11401

218.4

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

Chembl179667

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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