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 193.4
[M+Na]+ 406.18496 200.6
[M-H]- 382.18846 196.7
[M+NH4]+ 401.22956 198.4
[M+K]+ 422.15890 195.1
[M+H-H2O]+ 366.19300 181.0
[M+HCOO]- 428.19394 204.9
[M+CH3COO]- 442.20959 200.8
[M+Na-2H]- 404.17041 194.1
[M]+ 383.19519 194.0
[M]- 383.19629 194.0
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.