PubChemLite - 1-(2-chlorophenyl)-3-(4-(3,4-dimethoxyphenethylamino)-6-(2-oxo-2h-chromen-4-yloxy)-1,3,5-triazin-2-yl)thiourea (C29H25ClN6O5S)

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=C5Cl)OC

InChI

InChI=1S/C29H25ClN6O5S/c1-38-22-12-11-17(15-24(22)39-2)13-14-31-26-33-27(36-29(42)32-20-9-5-4-8-19(20)30)35-28(34-26)41-23-16-25(37)40-21-10-6-3-7-18(21)23/h3-12,15-16H,13-14H2,1-2H3,(H3,31,32,33,34,35,36,42)

InChIKey

XFLMQHSASWLLLY-UHFFFAOYSA-N

Compound name

1-(2-chlorophenyl)-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]+	605.13688	239.1
[M+Na]+	627.11882	245.9
[M-H]-	603.12232	249.2
[M+NH4]+	622.16342	237.0
[M+K]+	643.09276	239.8
[M+H-H2O]+	587.12686	225.6
[M+HCOO]-	649.12780	249.1
[M+CH3COO]-	663.14345	244.3
[M+Na-2H]-	625.10427	243.3
[M]+	604.12905	248.2
[M]-	604.13015	248.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.13688

239.1

[M+Na]+

627.11882

245.9

[M-H]-

603.12232

249.2

[M+NH4]+

622.16342

237.0

[M+K]+

643.09276

239.8

[M+H-H2O]+

587.12686

225.6

[M+HCOO]-

649.12780

249.1

[M+CH3COO]-

663.14345

244.3

[M+Na-2H]-

625.10427

243.3

[M]+

604.12905

248.2

[M]-

604.13015

248.2

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

1-(2-chlorophenyl)-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