CID 4369443

2-(ethoxymethyl)-4-(4-fluorophenyl)-3-[2-(2-hydroxyphenoxy)pyrimidin-4-yl]isoxazol-5(2h)-one

Structural Information

Molecular Formula
C22H18FN3O5
SMILES
CCOCN1C(=C(C(=O)O1)C2=CC=C(C=C2)F)C3=NC(=NC=C3)OC4=CC=CC=C4O
InChI
InChI=1S/C22H18FN3O5/c1-2-29-13-26-20(19(21(28)31-26)14-7-9-15(23)10-8-14)16-11-12-24-22(25-16)30-18-6-4-3-5-17(18)27/h3-12,27H,2,13H2,1H3
InChIKey
ZSOXFJURLPCSOO-UHFFFAOYSA-N
Compound name
2-(ethoxymethyl)-4-(4-fluorophenyl)-3-[2-(2-hydroxyphenoxy)pyrimidin-4-yl]-1,2-oxazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

423.12305 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.13033 198.8
[M+Na]+ 446.11227 208.6
[M-H]- 422.11577 207.1
[M+NH4]+ 441.15687 203.9
[M+K]+ 462.08621 203.7
[M+H-H2O]+ 406.12031 185.8
[M+HCOO]- 468.12125 216.8
[M+CH3COO]- 482.13690 208.1
[M+Na-2H]- 444.09772 199.3
[M]+ 423.12250 203.7
[M]- 423.12360 203.7
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

patents stripe