PubChemLite - 1-(4-(3,4-dimethoxyphenethylamino)-6-(2-oxo-2hchromen-4-yloxy)-1,3,5-triazin-2-yl)-3-(4-fluorophenyl)thiourea (C29H25FN6O5S)

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)F)OC

InChI

InChI=1S/C29H25FN6O5S/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

NHNFICSDKBEFJG-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-fluorophenyl)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]+	589.16638	238.0
[M+Na]+	611.14832	244.4
[M-H]-	587.15182	246.8
[M+NH4]+	606.19292	235.4
[M+K]+	627.12226	238.2
[M+H-H2O]+	571.15636	222.9
[M+HCOO]-	633.15730	251.3
[M+CH3COO]-	647.17295	242.8
[M+Na-2H]-	609.13377	241.8
[M]+	588.15855	243.7
[M]-	588.15965	243.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.16638

238.0

[M+Na]+

611.14832

244.4

[M-H]-

587.15182

246.8

[M+NH4]+

606.19292

235.4

[M+K]+

627.12226

238.2

[M+H-H2O]+

571.15636

222.9

[M+HCOO]-

633.15730

251.3

[M+CH3COO]-

647.17295

242.8

[M+Na-2H]-

609.13377

241.8

[M]+

588.15855

243.7

[M]-

588.15965

243.7

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-fluorophenyl)thiourea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe