CID 44131276

Ethyl 2-[[4-(3-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(=CC=C4)Cl
InChI
InChI=1S/C22H18ClN5O5/c1-2-31-19(30)12-24-20-26-21(25-14-7-5-6-13(23)10-14)28-22(27-20)33-17-11-18(29)32-16-9-4-3-8-15(16)17/h3-11H,2,12H2,1H3,(H2,24,25,26,27,28)
InChIKey
VNPBKTFYTXVXRJ-UHFFFAOYSA-N
Compound name
ethyl 2-[[4-(3-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]+ 468.10692 207.9
[M+Na]+ 490.08886 216.2
[M-H]- 466.09236 215.4
[M+NH4]+ 485.13346 211.2
[M+K]+ 506.06280 211.5
[M+H-H2O]+ 450.09690 194.9
[M+HCOO]- 512.09784 222.7
[M+CH3COO]- 526.11349 215.9
[M+Na-2H]- 488.07431 214.1
[M]+ 467.09909 215.4
[M]- 467.10019 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.