PubChemLite - Ethyl 2-(4-(2-oxo-2h-chromen-4-yloxy)-6-(3-phenylureido)-1,3,5-triazin-2-ylamino) acetate (C23H20N6O6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CNC1=NC(=NC(=N1)OC2=CC(=O)OC3=CC=CC=C32)NC(=O)NC4=CC=CC=C4

InChI

InChI=1S/C23H20N6O6/c1-2-33-19(31)13-24-20-26-21(27-22(32)25-14-8-4-3-5-9-14)29-23(28-20)35-17-12-18(30)34-16-11-7-6-10-15(16)17/h3-12H,2,13H2,1H3,(H3,24,25,26,27,28,29,32)

InChIKey

YWOVONVSJVQAFK-UHFFFAOYSA-N

Compound name

ethyl 2-[[4-(2-oxochromen-4-yl)oxy-6-(phenylcarbamoylamino)-1,3,5-triazin-2-yl]amino]acetate

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]+	477.15172	209.1
[M+Na]+	499.13366	214.2
[M-H]-	475.13716	216.6
[M+NH4]+	494.17826	210.3
[M+K]+	515.10760	211.5
[M+H-H2O]+	459.14170	195.4
[M+HCOO]-	521.14264	228.6
[M+CH3COO]-	535.15829	242.4
[M+Na-2H]-	497.11911	216.4
[M]+	476.14389	213.4
[M]-	476.14499	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.15172

209.1

[M+Na]+

499.13366

214.2

[M-H]-

475.13716

216.6

[M+NH4]+

494.17826

210.3

[M+K]+

515.10760

211.5

[M+H-H2O]+

459.14170

195.4

[M+HCOO]-

521.14264

228.6

[M+CH3COO]-

535.15829

242.4

[M+Na-2H]-

497.11911

216.4

[M]+

476.14389

213.4

[M]-

476.14499

213.4

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

Ethyl 2-(4-(2-oxo-2h-chromen-4-yloxy)-6-(3-phenylureido)-1,3,5-triazin-2-ylamino) acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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