PubChemLite - 1-(4-(3,4-dimethoxyphenethylamino)-6-(2-oxo-2hchromen-4-yloxy)-1,3,5-triazin-2-yl)-3-o-tolylthiourea (C30H28N6O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1NC(=S)NC2=NC(=NC(=N2)NCCC3=CC(=C(C=C3)OC)OC)OC4=CC(=O)OC5=CC=CC=C54

InChI

InChI=1S/C30H28N6O5S/c1-18-8-4-6-10-21(18)32-30(42)36-28-33-27(31-15-14-19-12-13-23(38-2)25(16-19)39-3)34-29(35-28)41-24-17-26(37)40-22-11-7-5-9-20(22)24/h4-13,16-17H,14-15H2,1-3H3,(H3,31,32,33,34,35,36,42)

InChIKey

JVENNCVLJUFZMT-UHFFFAOYSA-N

Compound name

1-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]-3-(2-methylphenyl)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]+	585.19148	239.4
[M+Na]+	607.17342	245.2
[M-H]-	583.17692	249.4
[M+NH4]+	602.21802	237.0
[M+K]+	623.14736	239.4
[M+H-H2O]+	567.18146	225.0
[M+HCOO]-	629.18240	253.4
[M+CH3COO]-	643.19805	244.4
[M+Na-2H]-	605.15887	243.3
[M]+	584.18365	246.1
[M]-	584.18475	246.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.19148

239.4

[M+Na]+

607.17342

245.2

[M-H]-

583.17692

249.4

[M+NH4]+

602.21802

237.0

[M+K]+

623.14736

239.4

[M+H-H2O]+

567.18146

225.0

[M+HCOO]-

629.18240

253.4

[M+CH3COO]-

643.19805

244.4

[M+Na-2H]-

605.15887

243.3

[M]+

584.18365

246.1

[M]-

584.18475

246.1

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-o-tolylthiourea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe