PubChemLite - Nsc641250 (C26H16Cl2N2O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CC(=O)C2=O)NC3=CC=CC=C3C(=O)CC(=O)C(=O)NC4=CC(=C(C=C4)Cl)Cl

InChI

InChI=1S/C26H16Cl2N2O5/c27-18-10-9-14(11-19(18)28)29-26(35)24(33)13-22(31)17-7-3-4-8-20(17)30-21-12-23(32)25(34)16-6-2-1-5-15(16)21/h1-12,30H,13H2,(H,29,35)

InChIKey

ZLIKMIMZJKADTK-UHFFFAOYSA-N

Compound name

N-(3,4-dichlorophenyl)-4-[2-[(3,4-dioxonaphthalen-1-yl)amino]phenyl]-2,4-dioxobutanamide

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]+	507.05092	213.6
[M+Na]+	529.03286	220.9
[M-H]-	505.03636	223.4
[M+NH4]+	524.07746	221.3
[M+K]+	545.00680	214.6
[M+H-H2O]+	489.04090	204.9
[M+HCOO]-	551.04184	224.8
[M+CH3COO]-	565.05749	245.5
[M+Na-2H]-	527.01831	212.9
[M]+	506.04309	218.9
[M]-	506.04419	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.05092

213.6

[M+Na]+

529.03286

220.9

[M-H]-

505.03636

223.4

[M+NH4]+

524.07746

221.3

[M+K]+

545.00680

214.6

[M+H-H2O]+

489.04090

204.9

[M+HCOO]-

551.04184

224.8

[M+CH3COO]-

565.05749

245.5

[M+Na-2H]-

527.01831

212.9

[M]+

506.04309

218.9

[M]-

506.04419

218.9

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

Nsc641250

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe