PubChemLite - Einecs 230-249-2 (C26H19N5O5)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=CC=CC=C1N=NC2=C(C(=CC3=CC=CC=C32)C(=O)NC4=CC5=C(C=C4)NC(=O)N5)O

InChI

InChI=1S/C26H19N5O5/c1-36-25(34)17-8-4-5-9-19(17)30-31-22-16-7-3-2-6-14(16)12-18(23(22)32)24(33)27-15-10-11-20-21(13-15)29-26(35)28-20/h2-13,32H,1H3,(H,27,33)(H2,28,29,35)

InChIKey

IESSXLDTYTXHDL-UHFFFAOYSA-N

Compound name

methyl 2-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)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]+	482.14588	208.8
[M+Na]+	504.12782	215.8
[M-H]-	480.13132	217.8
[M+NH4]+	499.17242	215.0
[M+K]+	520.10176	210.2
[M+H-H2O]+	464.13586	197.6
[M+HCOO]-	526.13680	229.8
[M+CH3COO]-	540.15245	216.7
[M+Na-2H]-	502.11327	213.4
[M]+	481.13805	211.3
[M]-	481.13915	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.14588

208.8

[M+Na]+

504.12782

215.8

[M-H]-

480.13132

217.8

[M+NH4]+

499.17242

215.0

[M+K]+

520.10176

210.2

[M+H-H2O]+

464.13586

197.6

[M+HCOO]-

526.13680

229.8

[M+CH3COO]-

540.15245

216.7

[M+Na-2H]-

502.11327

213.4

[M]+

481.13805

211.3

[M]-

481.13915

211.3

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

Einecs 230-249-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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