CID 15957817

Schembl6087401

Structural Information

Molecular Formula
C23H23N3O4
SMILES
CC1=CC(=CC(=C1)OC2=C(C(=O)NC(=O)N2CC3=NC4=CC=CC=C4O3)C(C)C)C
InChI
InChI=1S/C23H23N3O4/c1-13(2)20-21(27)25-23(28)26(12-19-24-17-7-5-6-8-18(17)30-19)22(20)29-16-10-14(3)9-15(4)11-16/h5-11,13H,12H2,1-4H3,(H,25,27,28)
InChIKey
BOORKOYZOBZBKD-UHFFFAOYSA-N
Compound name
1-(1,3-benzoxazol-2-ylmethyl)-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

405.16885 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.17613 199.6
[M+Na]+ 428.15807 211.2
[M-H]- 404.16157 207.6
[M+NH4]+ 423.20267 207.4
[M+K]+ 444.13201 205.6
[M+H-H2O]+ 388.16611 188.9
[M+HCOO]- 450.16705 217.3
[M+CH3COO]- 464.18270 209.7
[M+Na-2H]- 426.14352 199.8
[M]+ 405.16830 206.5
[M]- 405.16940 206.5
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