PubChemLite - 1-(4-(3,4-dimethoxyphenethylamino)-6-(2-oxo-2hchromen-4-yloxy)-1,3,5-triazin-2-yl)-3-(4-ethoxyphenyl)thiourea (C31H30N6O6S)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)NC(=S)NC2=NC(=NC(=N2)NCCC3=CC(=C(C=C3)OC)OC)OC4=CC(=O)OC5=CC=CC=C54

InChI

InChI=1S/C31H30N6O6S/c1-4-41-21-12-10-20(11-13-21)33-31(44)37-29-34-28(32-16-15-19-9-14-24(39-2)26(17-19)40-3)35-30(36-29)43-25-18-27(38)42-23-8-6-5-7-22(23)25/h5-14,17-18H,4,15-16H2,1-3H3,(H3,32,33,34,35,36,37,44)

InChIKey

AFFCALXCNFMBQX-UHFFFAOYSA-N

Compound name

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

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]+	615.20204	244.6
[M+Na]+	637.18398	249.3
[M-H]-	613.18748	254.3
[M+NH4]+	632.22858	240.8
[M+K]+	653.15792	244.4
[M+H-H2O]+	597.19202	229.8
[M+HCOO]-	659.19296	258.3
[M+CH3COO]-	673.20861	248.9
[M+Na-2H]-	635.16943	248.5
[M]+	614.19421	252.8
[M]-	614.19531	252.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.20204

244.6

[M+Na]+

637.18398

249.3

[M-H]-

613.18748

254.3

[M+NH4]+

632.22858

240.8

[M+K]+

653.15792

244.4

[M+H-H2O]+

597.19202

229.8

[M+HCOO]-

659.19296

258.3

[M+CH3COO]-

673.20861

248.9

[M+Na-2H]-

635.16943

248.5

[M]+

614.19421

252.8

[M]-

614.19531

252.8

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-(4-ethoxyphenyl)thiourea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe