CID 44131280

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

Structural Information

Molecular Formula
C22H18BrN5O5
SMILES
CCOC(=O)CNC1=NC(=NC(=N1)OC2=CC(=O)OC3=CC=CC=C32)NC4=CC=C(C=C4)Br
InChI
InChI=1S/C22H18BrN5O5/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
IUXZXEZXKWNYTQ-UHFFFAOYSA-N
Compound name
ethyl 2-[[4-(4-bromoanilino)-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

511.04913 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.05641 206.7
[M+Na]+ 534.03835 215.5
[M-H]- 510.04185 216.1
[M+NH4]+ 529.08295 211.4
[M+K]+ 550.01229 204.9
[M+H-H2O]+ 494.04639 200.0
[M+HCOO]- 556.04733 223.5
[M+CH3COO]- 570.06298 216.0
[M+Na-2H]- 532.02380 213.9
[M]+ 511.04858 229.5
[M]- 511.04968 229.5
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.