PubChemLite - 6063-89-4 (C19H14BrClN2O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)N2C(=O)/C(=C/C3=C(C(=CC(=C3)Cl)OC)O)/C(=O)NC2=O)Br

InChI

InChI=1S/C19H14BrClN2O5/c1-9-5-12(3-4-14(9)20)23-18(26)13(17(25)22-19(23)27)7-10-6-11(21)8-15(28-2)16(10)24/h3-8,24H,1-2H3,(H,22,25,27)/b13-7+

InChIKey

MNMGIIHDFQDVBS-NTUHNPAUSA-N

Compound name

(5E)-1-(4-bromo-3-methylphenyl)-5-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

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]+	464.98473	192.2
[M+Na]+	486.96667	205.1
[M-H]-	462.97017	199.9
[M+NH4]+	482.01127	202.1
[M+K]+	502.94061	190.5
[M+H-H2O]+	446.97471	189.9
[M+HCOO]-	508.97565	201.1
[M+CH3COO]-	522.99130	224.3
[M+Na-2H]-	484.95212	191.2
[M]+	463.97690	211.9
[M]-	463.97800	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.98473

192.2

[M+Na]+

486.96667

205.1

[M-H]-

462.97017

199.9

[M+NH4]+

482.01127

202.1

[M+K]+

502.94061

190.5

[M+H-H2O]+

446.97471

189.9

[M+HCOO]-

508.97565

201.1

[M+CH3COO]-

522.99130

224.3

[M+Na-2H]-

484.95212

191.2

[M]+

463.97690

211.9

[M]-

463.97800

211.9

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

6063-89-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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