PubChemLite - Einecs 267-700-8 (C22H20N6O8)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1NC(=O)C(C2=NC(=O)NC(=O)N2)N=NC3=C(C=CC(=C3)C(=O)OC)C(=O)OC

InChI

InChI=1S/C22H20N6O8/c1-34-15-7-5-4-6-13(15)23-18(29)16(17-24-21(32)26-22(33)25-17)28-27-14-10-11(19(30)35-2)8-9-12(14)20(31)36-3/h4-10,16H,1-3H3,(H,23,29)(H2,24,25,26,32,33)

InChIKey

YJBASQBXNDYREF-UHFFFAOYSA-N

Compound name

dimethyl 2-[[1-(4,6-dioxo-1H-1,3,5-triazin-2-yl)-2-(2-methoxyanilino)-2-oxoethyl]diazenyl]benzene-1,4-dicarboxylate

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]+	497.14153	209.4
[M+Na]+	519.12347	214.0
[M-H]-	495.12697	216.2
[M+NH4]+	514.16807	210.1
[M+K]+	535.09741	212.5
[M+H-H2O]+	479.13151	196.7
[M+HCOO]-	541.13245	229.7
[M+CH3COO]-	555.14810	246.7
[M+Na-2H]-	517.10892	211.4
[M]+	496.13370	214.0
[M]-	496.13480	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.14153

209.4

[M+Na]+

519.12347

214.0

[M-H]-

495.12697

216.2

[M+NH4]+

514.16807

210.1

[M+K]+

535.09741

212.5

[M+H-H2O]+

479.13151

196.7

[M+HCOO]-

541.13245

229.7

[M+CH3COO]-

555.14810

246.7

[M+Na-2H]-

517.10892

211.4

[M]+

496.13370

214.0

[M]-

496.13480

214.0

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

Einecs 267-700-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe