CID 44131281

Ethyl 2-[[4-(4-fluoroanilino)-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]amino]acetate

Structural Information

Molecular Formula
C22H18FN5O5
SMILES
CCOC(=O)CNC1=NC(=NC(=N1)OC2=CC(=O)OC3=CC=CC=C32)NC4=CC=C(C=C4)F
InChI
InChI=1S/C22H18FN5O5/c1-2-31-19(30)12-24-20-26-21(25-14-9-7-13(23)8-10-14)28-22(27-20)33-17-11-18(29)32-16-6-4-3-5-15(16)17/h3-11H,2,12H2,1H3,(H2,24,25,26,27,28)
InChIKey
KVVIGLNGWMTAIW-UHFFFAOYSA-N
Compound name
ethyl 2-[[4-(4-fluoroanilino)-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

451.1292 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.13648 206.1
[M+Na]+ 474.11842 213.8
[M-H]- 450.12192 212.5
[M+NH4]+ 469.16302 209.0
[M+K]+ 490.09236 209.5
[M+H-H2O]+ 434.12646 191.6
[M+HCOO]- 496.12740 224.4
[M+CH3COO]- 510.14305 236.5
[M+Na-2H]- 472.10387 212.1
[M]+ 451.12865 210.2
[M]- 451.12975 210.2
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.