PubChemLite - 1-(4-(3,4-dimethoxyphenethylamino)-6-(2-oxo-2hchromen-4-yloxy)-1,3,5-triazin-2-yl)-3-phenylthiourea (C29H26N6O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H26N6O5S/c1-37-22-13-12-18(16-24(22)38-2)14-15-30-26-32-27(35-29(41)31-19-8-4-3-5-9-19)34-28(33-26)40-23-17-25(36)39-21-11-7-6-10-20(21)23/h3-13,16-17H,14-15H2,1-2H3,(H3,30,31,32,33,34,35,41)

InChIKey

MIBAOFTXMYNSQW-UHFFFAOYSA-N

Compound name

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

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]+	571.17578	233.0
[M+Na]+	593.15772	238.6
[M-H]-	569.16122	242.9
[M+NH4]+	588.20232	231.0
[M+K]+	609.13166	232.8
[M+H-H2O]+	553.16576	218.8
[M+HCOO]-	615.16670	247.4
[M+CH3COO]-	629.18235	238.2
[M+Na-2H]-	591.14317	238.3
[M]+	570.16795	239.1
[M]-	570.16905	239.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.17578

233.0

[M+Na]+

593.15772

238.6

[M-H]-

569.16122

242.9

[M+NH4]+

588.20232

231.0

[M+K]+

609.13166

232.8

[M+H-H2O]+

553.16576

218.8

[M+HCOO]-

615.16670

247.4

[M+CH3COO]-

629.18235

238.2

[M+Na-2H]-

591.14317

238.3

[M]+

570.16795

239.1

[M]-

570.16905

239.1

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

1-(4-(3,4-dimethoxyphenethylamino)-6-(2-oxo-2hchromen-4-yloxy)-1,3,5-triazin-2-yl)-3-phenylthiourea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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