PubChemLite - 1-(4-bromophenyl)-3-(4-(3,4-dimethoxyphenethylamino)-6-(2-oxo-2h-chromen-4-yloxy)-1,3,5-triazin-2-yl)thiourea (C29H25BrN6O5S)

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=C(C=C5)Br)OC

InChI

InChI=1S/C29H25BrN6O5S/c1-38-22-12-7-17(15-24(22)39-2)13-14-31-26-33-27(36-29(42)32-19-10-8-18(30)9-11-19)35-28(34-26)41-23-16-25(37)40-21-6-4-3-5-20(21)23/h3-12,15-16H,13-14H2,1-2H3,(H3,31,32,33,34,35,36,42)

InChIKey

NPUQGEZUYGOONH-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]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]+	649.08632	229.7
[M+Na]+	671.06826	237.0
[M-H]-	647.07176	241.3
[M+NH4]+	666.11286	229.3
[M+K]+	687.04220	225.2
[M+H-H2O]+	631.07630	222.5
[M+HCOO]-	693.07724	241.9
[M+CH3COO]-	707.09289	236.5
[M+Na-2H]-	669.05371	235.5
[M]+	648.07849	253.5
[M]-	648.07959	253.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

649.08632

229.7

[M+Na]+

671.06826

237.0

[M-H]-

647.07176

241.3

[M+NH4]+

666.11286

229.3

[M+K]+

687.04220

225.2

[M+H-H2O]+

631.07630

222.5

[M+HCOO]-

693.07724

241.9

[M+CH3COO]-

707.09289

236.5

[M+Na-2H]-

669.05371

235.5

[M]+

648.07849

253.5

[M]-

648.07959

253.5

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)thiourea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe