PubChemLite - Ethyl 2-(4-(2-oxo-2h-chromen-4-yloxy)-6-(3-(4-bromophenyl) ureido)-1,3,5-triazin-2-ylamino)acetate (C23H19BrN6O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H19BrN6O6/c1-2-34-19(32)12-25-20-27-21(28-22(33)26-14-9-7-13(24)8-10-14)30-23(29-20)36-17-11-18(31)35-16-6-4-3-5-15(16)17/h3-11H,2,12H2,1H3,(H3,25,26,27,28,29,30,33)

InChIKey

UNPSDDHIFUWJER-UHFFFAOYSA-N

Compound name

ethyl 2-[[4-[(4-bromophenyl)carbamoylamino]-6-(2-oxochromen-4-yl)oxy-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]+	555.06221	212.8
[M+Na]+	577.04415	219.7
[M-H]-	553.04765	222.1
[M+NH4]+	572.08875	215.2
[M+K]+	593.01809	209.8
[M+H-H2O]+	537.05219	205.4
[M+HCOO]-	599.05313	229.5
[M+CH3COO]-	613.06878	249.1
[M+Na-2H]-	575.02960	219.7
[M]+	554.05438	235.0
[M]-	554.05548	235.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.06221

212.8

[M+Na]+

577.04415

219.7

[M-H]-

553.04765

222.1

[M+NH4]+

572.08875

215.2

[M+K]+

593.01809

209.8

[M+H-H2O]+

537.05219

205.4

[M+HCOO]-

599.05313

229.5

[M+CH3COO]-

613.06878

249.1

[M+Na-2H]-

575.02960

219.7

[M]+

554.05438

235.0

[M]-

554.05548

235.0

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-(4-bromophenyl) ureido)-1,3,5-triazin-2-ylamino)acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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