Nsc647082 (C22H15Cl2N5O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(/C(=N/NC(=O)C2=CC=NC=C2)/C3=NC4=C(C=C(C=C4)Cl)NC3=O)O)Cl

InChI

InChI=1S/C22H15Cl2N5O3/c23-13-5-6-16-17(11-13)27-22(32)19(26-16)18(20(30)14-3-1-2-4-15(14)24)28-29-21(31)12-7-9-25-10-8-12/h1-11,20,30H,(H,27,32)(H,29,31)/b28-18+

InChIKey

PKKCFTNWUYFDDB-MTDXEUNCSA-N

Compound name

N-[(E)-[1-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-2-(2-chlorophenyl)-2-hydroxyethylidene]amino]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]+	468.062476	200.3
[M+Na]+	490.044418	207.8
[M-H]-	466.047924	205.1
[M+NH4]+	485.089023	204.8
[M+K]+	506.018358	199.9
[M+H-H2O]+	450.052460	189.6
[M+HCOO]-	512.053401	208.0
[M+CH3COO]-	526.069051	207.2
[M+Na-2H]-	488.029866	204.3
[M]+	467.05465142	202.7
[M]-	467.05574858	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.062476

200.3

[M+Na]+

490.044418

207.8

[M-H]-

466.047924

205.1

[M+NH4]+

485.089023

204.8

[M+K]+

506.018358

199.9

[M+H-H2O]+

450.052460

189.6

[M+HCOO]-

512.053401

208.0

[M+CH3COO]-

526.069051

207.2

[M+Na-2H]-

488.029866

204.3

[M]+

467.05465142

202.7

[M]-

467.05574858

202.7

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

Nsc647082

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe