PubChemLite - 1-(4-bromophenyl)-3-(4-(3,4-dimethoxyphenethylamino)-6-(2-oxo-2h-chromen-4-yloxy)-1,3,5-triazin-2-yl)urea (C29H25BrN6O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)CCNC2=NC(=NC(=N2)OC3=CC(=O)OC4=CC=CC=C43)NC(=O)NC5=CC=C(C=C5)Br)OC

InChI

InChI=1S/C29H25BrN6O6/c1-39-22-12-7-17(15-24(22)40-2)13-14-31-26-33-27(34-28(38)32-19-10-8-18(30)9-11-19)36-29(35-26)42-23-16-25(37)41-21-6-4-3-5-20(21)23/h3-12,15-16H,13-14H2,1-2H3,(H3,31,32,33,34,35,36,38)

InChIKey

QUJZZPIGSPLQQB-UHFFFAOYSA-N

Compound name

1-(4-bromophenyl)-3-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]urea

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]+	633.10918	236.1
[M+Na]+	655.09112	242.3
[M-H]-	631.09462	247.8
[M+NH4]+	650.13572	235.1
[M+K]+	671.06506	232.4
[M+H-H2O]+	615.09916	226.9
[M+HCOO]-	677.10010	251.9
[M+CH3COO]-	691.11575	242.5
[M+Na-2H]-	653.07657	241.6
[M]+	632.10135	258.9
[M]-	632.10245	258.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

633.10918

236.1

[M+Na]+

655.09112

242.3

[M-H]-

631.09462

247.8

[M+NH4]+

650.13572

235.1

[M+K]+

671.06506

232.4

[M+H-H2O]+

615.09916

226.9

[M+HCOO]-

677.10010

251.9

[M+CH3COO]-

691.11575

242.5

[M+Na-2H]-

653.07657

241.6

[M]+

632.10135

258.9

[M]-

632.10245

258.9

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

1-(4-bromophenyl)-3-(4-(3,4-dimethoxyphenethylamino)-6-(2-oxo-2h-chromen-4-yloxy)-1,3,5-triazin-2-yl)urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe