CID 1836

5-methyl-5-(4-phenoxy-phenyl)-pyrimidine-2,4,6-trione

Structural Information

Molecular Formula
C17H14N2O4
SMILES
CC1(C(=O)NC(=O)NC1=O)C2=CC=C(C=C2)OC3=CC=CC=C3
InChI
InChI=1S/C17H14N2O4/c1-17(14(20)18-16(22)19-15(17)21)11-7-9-13(10-8-11)23-12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,19,20,21,22)
InChIKey
RTBMLCLTYAPKIF-UHFFFAOYSA-N
Compound name
5-methyl-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

29
Patents

310.09537 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.10265 171.5
[M+Na]+ 333.08459 179.3
[M-H]- 309.08809 176.1
[M+NH4]+ 328.12919 183.5
[M+K]+ 349.05853 173.6
[M+H-H2O]+ 293.09263 162.0
[M+HCOO]- 355.09357 187.5
[M+CH3COO]- 369.10922 199.1
[M+Na-2H]- 331.07004 175.0
[M]+ 310.09482 167.6
[M]- 310.09592 167.6
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