CID 44131277

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

Structural Information

Molecular Formula
C22H18ClN5O5
SMILES
CCOC(=O)CNC1=NC(=NC(=N1)OC2=CC(=O)OC3=CC=CC=C32)NC4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H18ClN5O5/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
LNDUQBQRQMQJRK-UHFFFAOYSA-N
Compound name
ethyl 2-[[4-(4-chloroanilino)-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

467.09964 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.106916 207.9
[M+Na]+ 490.088858 216.2
[M-H]- 466.092364 215.4
[M+NH4]+ 485.133463 211.2
[M+K]+ 506.062798 211.5
[M+H-H2O]+ 450.096900 194.9
[M+HCOO]- 512.097841 222.7
[M+CH3COO]- 526.113491 215.9
[M+Na-2H]- 488.074306 214.1
[M]+ 467.09909142 215.4
[M]- 467.10018858 215.4
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.