CID 657061

5-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]pyrimidine-2,4,6(1h,3h,5h)-trione

Structural Information

Molecular Formula
C20H19FN2O6
SMILES
CCOCCC1(C(=O)NC(=O)NC1=O)OC2=CC=C(C=C2)OC3=CC=C(C=C3)F
InChI
InChI=1S/C20H19FN2O6/c1-2-27-12-11-20(17(24)22-19(26)23-18(20)25)29-16-9-7-15(8-10-16)28-14-5-3-13(21)4-6-14/h3-10H,2,11-12H2,1H3,(H2,22,23,24,25,26)
InChIKey
XRSYNYGEEYTXJV-UHFFFAOYSA-N
Compound name
5-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

2
Patents

402.1227 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.12998 192.2
[M+Na]+ 425.11192 198.9
[M-H]- 401.11542 195.0
[M+NH4]+ 420.15652 200.2
[M+K]+ 441.08586 193.8
[M+H-H2O]+ 385.11996 180.8
[M+HCOO]- 447.12090 206.2
[M+CH3COO]- 461.13655 216.5
[M+Na-2H]- 423.09737 193.2
[M]+ 402.12215 191.4
[M]- 402.12325 191.4
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

patents stripe