PubChemLite - 61847-48-1 (C33H24Cl2N4O6)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1NC(=O)C2=CC3=CC=CC=C3C(=C2O)N=NC4=C(C=CC(=C4)C(=O)NC5=C(C=CC(=C5)Cl)Cl)C(=O)OC

InChI

InChI=1S/C33H24Cl2N4O6/c1-44-28-10-6-5-9-25(28)36-32(42)23-15-18-7-3-4-8-21(18)29(30(23)40)39-38-26-16-19(11-13-22(26)33(43)45-2)31(41)37-27-17-20(34)12-14-24(27)35/h3-17,40H,1-2H3,(H,36,42)(H,37,41)

InChIKey

MERWBGHMSXDWBM-UHFFFAOYSA-N

Compound name

methyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]benzoate

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]+	643.11458	249.4
[M+Na]+	665.09652	255.0
[M-H]-	641.10002	263.1
[M+NH4]+	660.14112	251.5
[M+K]+	681.07046	251.5
[M+H-H2O]+	625.10456	237.5
[M+HCOO]-	687.10550	263.7
[M+CH3COO]-	701.12115	276.6
[M+Na-2H]-	663.08197	249.3
[M]+	642.10675	259.0
[M]-	642.10785	259.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

643.11458

249.4

[M+Na]+

665.09652

255.0

[M-H]-

641.10002

263.1

[M+NH4]+

660.14112

251.5

[M+K]+

681.07046

251.5

[M+H-H2O]+

625.10456

237.5

[M+HCOO]-

687.10550

263.7

[M+CH3COO]-

701.12115

276.6

[M+Na-2H]-

663.08197

249.3

[M]+

642.10675

259.0

[M]-

642.10785

259.0

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

61847-48-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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