PubChemLite - Nsc630317 (C21H20Cl2N4O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C(=O)C/C(=N/NC(=O)C(=O)N)/CCC(=O)NC2=C(C=C(C=C2)Cl)Cl)O

InChI

InChI=1S/C21H20Cl2N4O6/c1-33-18-8-11(2-6-16(18)28)17(29)10-13(26-27-21(32)20(24)31)4-7-19(30)25-15-5-3-12(22)9-14(15)23/h2-3,5-6,8-9,28H,4,7,10H2,1H3,(H2,24,31)(H,25,30)(H,27,32)/b26-13+

InChIKey

OGKLSMDPWRITTR-LGJNPRDNSA-N

Compound name

N'-[(E)-[6-(2,4-dichloroanilino)-1-(4-hydroxy-3-methoxyphenyl)-1,6-dioxohexan-3-ylidene]amino]oxamide

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]+	495.08328	211.3
[M+Na]+	517.06522	215.5
[M-H]-	493.06872	217.1
[M+NH4]+	512.10982	218.2
[M+K]+	533.03916	212.0
[M+H-H2O]+	477.07326	204.2
[M+HCOO]-	539.07420	224.9
[M+CH3COO]-	553.08985	246.4
[M+Na-2H]-	515.05067	207.5
[M]+	494.07545	216.6
[M]-	494.07655	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.08328

211.3

[M+Na]+

517.06522

215.5

[M-H]-

493.06872

217.1

[M+NH4]+

512.10982

218.2

[M+K]+

533.03916

212.0

[M+H-H2O]+

477.07326

204.2

[M+HCOO]-

539.07420

224.9

[M+CH3COO]-

553.08985

246.4

[M+Na-2H]-

515.05067

207.5

[M]+

494.07545

216.6

[M]-

494.07655

216.6

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

Nsc630317

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe