CID 9800627

Schembl6087657

Structural Information

Molecular Formula
C22H21N3O4
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=NC3=CC=CC=C3O2)OC4=CC(=CC(=C4)C)C
InChI
InChI=1S/C22H21N3O4/c1-4-16-20(26)24-22(27)25(12-19-23-17-7-5-6-8-18(17)29-19)21(16)28-15-10-13(2)9-14(3)11-15/h5-11H,4,12H2,1-3H3,(H,24,26,27)
InChIKey
KOALVTQYYCIJSG-UHFFFAOYSA-N
Compound name
1-(1,3-benzoxazol-2-ylmethyl)-6-(3,5-dimethylphenoxy)-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

391.1532 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.16048 195.6
[M+Na]+ 414.14242 208.0
[M-H]- 390.14592 203.6
[M+NH4]+ 409.18702 204.1
[M+K]+ 430.11636 202.0
[M+H-H2O]+ 374.15046 184.8
[M+HCOO]- 436.15140 214.6
[M+CH3COO]- 450.16705 206.3
[M+Na-2H]- 412.12787 197.2
[M]+ 391.15265 202.7
[M]- 391.15375 202.7
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

No patent data available for this compound.