PubChemLite - Nsc658345 (C26H21ClN4O3)

Structural Information

Molecular Formula

SMILES

CN(C1=C2C=CC(=CC2=NC=C1)Cl)NC(=O)/C(=C/C3=CC=C(C=C3)O)/NC(=O)C4=CC=CC=C4

InChI

InChI=1S/C26H21ClN4O3/c1-31(24-13-14-28-22-16-19(27)9-12-21(22)24)30-26(34)23(15-17-7-10-20(32)11-8-17)29-25(33)18-5-3-2-4-6-18/h2-16,32H,1H3,(H,29,33)(H,30,34)/b23-15-

InChIKey

CSGFWVQUUMEHMU-HAHDFKILSA-N

Compound name

N-[(Z)-3-[2-(7-chloroquinolin-4-yl)-2-methylhydrazinyl]-1-(4-hydroxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

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]+	473.13750	209.9
[M+Na]+	495.11944	213.7
[M-H]-	471.12294	218.3
[M+NH4]+	490.16404	216.2
[M+K]+	511.09338	207.8
[M+H-H2O]+	455.12748	199.1
[M+HCOO]-	517.12842	225.4
[M+CH3COO]-	531.14407	242.0
[M+Na-2H]-	493.10489	212.5
[M]+	472.12967	211.1
[M]-	472.13077	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.13750

209.9

[M+Na]+

495.11944

213.7

[M-H]-

471.12294

218.3

[M+NH4]+

490.16404

216.2

[M+K]+

511.09338

207.8

[M+H-H2O]+

455.12748

199.1

[M+HCOO]-

517.12842

225.4

[M+CH3COO]-

531.14407

242.0

[M+Na-2H]-

493.10489

212.5

[M]+

472.12967

211.1

[M]-

472.13077

211.1

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

Nsc658345

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe