PubChemLite - Nsc659393 (C27H21ClN4O4)

Structural Information

Molecular Formula

SMILES

CN(C1=C2C=CC(=CC2=NC=C1)Cl)NC(=O)/C(=C/C3=CC4=C(C=C3)OCO4)/NC(=O)C5=CC=CC=C5

InChI

InChI=1S/C27H21ClN4O4/c1-32(23-11-12-29-21-15-19(28)8-9-20(21)23)31-27(34)22(30-26(33)18-5-3-2-4-6-18)13-17-7-10-24-25(14-17)36-16-35-24/h2-15H,16H2,1H3,(H,30,33)(H,31,34)/b22-13-

InChIKey

BUWVPPXGUCZTPR-XKZIYDEJSA-N

Compound name

N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(7-chloroquinolin-4-yl)-2-methylhydrazinyl]-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]+	501.13240	219.1
[M+Na]+	523.11434	223.1
[M-H]-	499.11784	230.9
[M+NH4]+	518.15894	224.8
[M+K]+	539.08828	220.3
[M+H-H2O]+	483.12238	208.6
[M+HCOO]-	545.12332	232.8
[M+CH3COO]-	559.13897	226.3
[M+Na-2H]-	521.09979	221.2
[M]+	500.12457	223.1
[M]-	500.12567	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.13240

219.1

[M+Na]+

523.11434

223.1

[M-H]-

499.11784

230.9

[M+NH4]+

518.15894

224.8

[M+K]+

539.08828

220.3

[M+H-H2O]+

483.12238

208.6

[M+HCOO]-

545.12332

232.8

[M+CH3COO]-

559.13897

226.3

[M+Na-2H]-

521.09979

221.2

[M]+

500.12457

223.1

[M]-

500.12567

223.1

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

Nsc659393

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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