PubChemLite - Chembl178331 (C25H23ClFN5O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=CC=C(C=C2)F)C(=O)CN(C(=O)C3=CC=NC=C3)/N=C/C4=CC=CC=C4Cl

InChI

InChI=1S/C25H23ClFN5O2/c26-23-4-2-1-3-20(23)17-29-32(25(34)19-9-11-28-12-10-19)18-24(33)31-15-13-30(14-16-31)22-7-5-21(27)6-8-22/h1-12,17H,13-16,18H2/b29-17+

InChIKey

RPQGRAJGQLQEFE-STBIYBPSSA-N

Compound name

N-[(E)-(2-chlorophenyl)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]+	480.15972	213.2
[M+Na]+	502.14166	216.6
[M-H]-	478.14516	221.2
[M+NH4]+	497.18626	216.5
[M+K]+	518.11560	209.8
[M+H-H2O]+	462.14970	197.8
[M+HCOO]-	524.15064	225.0
[M+CH3COO]-	538.16629	219.0
[M+Na-2H]-	500.12711	213.3
[M]+	479.15189	211.4
[M]-	479.15299	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.15972

213.2

[M+Na]+

502.14166

216.6

[M-H]-

478.14516

221.2

[M+NH4]+

497.18626

216.5

[M+K]+

518.11560

209.8

[M+H-H2O]+

462.14970

197.8

[M+HCOO]-

524.15064

225.0

[M+CH3COO]-

538.16629

219.0

[M+Na-2H]-

500.12711

213.3

[M]+

479.15189

211.4

[M]-

479.15299

211.4

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

Chembl178331

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe