CID 9822435

Schembl6086262

Structural Information

Molecular Formula
C23H21N3O4
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=NC3=CC=CC=C3O2)C(=O)C4=CC(=CC(=C4)C)C
InChI
InChI=1S/C23H21N3O4/c1-4-16-20(21(27)15-10-13(2)9-14(3)11-15)26(23(29)25-22(16)28)12-19-24-17-7-5-6-8-18(17)30-19/h5-11H,4,12H2,1-3H3,(H,25,28,29)
InChIKey
SXJMTJGWVZGRLL-UHFFFAOYSA-N
Compound name
1-(1,3-benzoxazol-2-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

403.1532 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.16048 198.7
[M+Na]+ 426.14242 210.5
[M-H]- 402.14592 206.7
[M+NH4]+ 421.18702 206.5
[M+K]+ 442.11636 204.3
[M+H-H2O]+ 386.15046 188.0
[M+HCOO]- 448.15140 216.5
[M+CH3COO]- 462.16705 208.9
[M+Na-2H]- 424.12787 198.8
[M]+ 403.15265 204.9
[M]- 403.15375 204.9
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

patents stripe