CID 44131157

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

Structural Information

Molecular Formula
C23H21N5O5
SMILES
CCOC(=O)CNC1=NC(=NC(=N1)OC2=CC(=O)OC3=CC=CC=C32)NC4=CC=CC(=C4)C
InChI
InChI=1S/C23H21N5O5/c1-3-31-20(30)13-24-21-26-22(25-15-8-6-7-14(2)11-15)28-23(27-21)33-18-12-19(29)32-17-10-5-4-9-16(17)18/h4-12H,3,13H2,1-2H3,(H2,24,25,26,27,28)
InChIKey
OSRNOEBBVXERQA-UHFFFAOYSA-N
Compound name
ethyl 2-[[4-(3-methylanilino)-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

447.15427 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.16155 207.6
[M+Na]+ 470.14349 214.8
[M-H]- 446.14699 215.2
[M+NH4]+ 465.18809 210.6
[M+K]+ 486.11743 210.8
[M+H-H2O]+ 430.15153 193.9
[M+HCOO]- 492.15247 226.5
[M+CH3COO]- 506.16812 236.8
[M+Na-2H]- 468.12894 213.6
[M]+ 447.15372 212.9
[M]- 447.15482 212.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.