CID 44131155

Ethyl 2-(4-(2-oxo-2h-chromen-4-yloxy)-6-(phenylamino)-1,3,5-triazin-2-ylamino)acetate

Structural Information

Molecular Formula
C22H19N5O5
SMILES
CCOC(=O)CNC1=NC(=NC(=N1)OC2=CC(=O)OC3=CC=CC=C32)NC4=CC=CC=C4
InChI
InChI=1S/C22H19N5O5/c1-2-30-19(29)13-23-20-25-21(24-14-8-4-3-5-9-14)27-22(26-20)32-17-12-18(28)31-16-11-7-6-10-15(16)17/h3-12H,2,13H2,1H3,(H2,23,24,25,26,27)
InChIKey
WMSPCHSQNNEOJW-UHFFFAOYSA-N
Compound name
ethyl 2-[[4-anilino-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

433.1386 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.14588 201.4
[M+Na]+ 456.12782 208.1
[M-H]- 432.13132 208.8
[M+NH4]+ 451.17242 204.7
[M+K]+ 472.10176 204.3
[M+H-H2O]+ 416.13586 187.8
[M+HCOO]- 478.13680 220.7
[M+CH3COO]- 492.15245 209.4
[M+Na-2H]- 454.11327 208.8
[M]+ 433.13805 205.9
[M]- 433.13915 205.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.