PubChemLite - Nsc630301 (C19H11Cl4N5O5)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1Cl)Cl)NC(=O)C2/C(=N\NC(=O)C(=O)N)/C(=O)N(C2=O)C3=C(C=C(C=C3)Cl)Cl

InChI

InChI=1S/C19H11Cl4N5O5/c20-7-1-3-11(9(22)5-7)25-16(30)13-14(26-27-17(31)15(24)29)19(33)28(18(13)32)12-4-2-8(21)6-10(12)23/h1-6,13H,(H2,24,29)(H,25,30)(H,27,31)/b26-14+

InChIKey

GCBCSGOJKKSVNH-VULFUBBASA-N

Compound name

N'-[(E)-[1-(2,4-dichlorophenyl)-4-[(2,4-dichlorophenyl)carbamoyl]-2,5-dioxopyrrolidin-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]+	529.95868	218.2
[M+Na]+	551.94062	226.2
[M-H]-	527.94412	225.3
[M+NH4]+	546.98522	225.5
[M+K]+	567.91456	221.2
[M+H-H2O]+	511.94866	212.2
[M+HCOO]-	573.94960	222.4
[M+CH3COO]-	587.96525	249.5
[M+Na-2H]-	549.92607	211.6
[M]+	528.95085	221.3
[M]-	528.95195	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.95868

218.2

[M+Na]+

551.94062

226.2

[M-H]-

527.94412

225.3

[M+NH4]+

546.98522

225.5

[M+K]+

567.91456

221.2

[M+H-H2O]+

511.94866

212.2

[M+HCOO]-

573.94960

222.4

[M+CH3COO]-

587.96525

249.5

[M+Na-2H]-

549.92607

211.6

[M]+

528.95085

221.3

[M]-

528.95195

221.3

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

Nsc630301

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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