CID 3079221

(((pyrimidino-2)-4 piperazinyl-1)-4 hydroxy-1 butyl)-6 methyl-3 benzoxazolinone

Structural Information

Molecular Formula
C20H25N5O3
SMILES
CN1C2=C(C=C(C=C2)C(CCCN3CCN(CC3)C4=NC=CC=N4)O)OC1=O
InChI
InChI=1S/C20H25N5O3/c1-23-16-6-5-15(14-18(16)28-20(23)27)17(26)4-2-9-24-10-12-25(13-11-24)19-21-7-3-8-22-19/h3,5-8,14,17,26H,2,4,9-13H2,1H3
InChIKey
XLRQDCOBRUFHEN-UHFFFAOYSA-N
Compound name
6-[1-hydroxy-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-methyl-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.19574 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.20302 192.3
[M+Na]+ 406.18496 206.5
[M+NH4]+ 401.22956 197.1
[M+K]+ 422.15890 202.3
[M-H]- 382.18846 195.9
[M+Na-2H]- 404.17041 197.9
[M]+ 383.19519 195.2
[M]- 383.19629 195.2
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.