CID 3079218

2(3h)-benzoxazolone, 3-methyl-6-(1-oxo-4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-

Structural Information

Molecular Formula
C20H23N5O3
SMILES
CN1C2=C(C=C(C=C2)C(=O)CCCN3CCN(CC3)C4=NC=CC=N4)OC1=O
InChI
InChI=1S/C20H23N5O3/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/h3,5-8,14H,2,4,9-13H2,1H3
InChIKey
XUSBOMQMQOZUEZ-UHFFFAOYSA-N
Compound name
3-methyl-6-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoyl]-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.18008 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.18736 192.8
[M+Na]+ 404.16930 200.7
[M-H]- 380.17280 197.3
[M+NH4]+ 399.21390 198.3
[M+K]+ 420.14324 195.4
[M+H-H2O]+ 364.17734 180.0
[M+HCOO]- 426.17828 205.8
[M+CH3COO]- 440.19393 200.8
[M+Na-2H]- 402.15475 193.7
[M]+ 381.17953 194.4
[M]- 381.18063 194.4
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.