CID 3079222

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

Structural Information

Molecular Formula
C20H25N5O2
SMILES
CN1C2=C(C=C(C=C2)CCCCN3CCN(CC3)C4=NC=CC=N4)OC1=O
InChI
InChI=1S/C20H25N5O2/c1-23-17-7-6-16(15-18(17)27-20(23)26)5-2-3-10-24-11-13-25(14-12-24)19-21-8-4-9-22-19/h4,6-9,15H,2-3,5,10-14H2,1H3
InChIKey
YFCAZKFULZQCIY-UHFFFAOYSA-N
Compound name
3-methyl-6-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.20084 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.20812 191.4
[M+Na]+ 390.19006 199.6
[M-H]- 366.19356 195.6
[M+NH4]+ 385.23466 197.8
[M+K]+ 406.16400 193.6
[M+H-H2O]+ 350.19810 178.4
[M+HCOO]- 412.19904 205.0
[M+CH3COO]- 426.21469 199.6
[M+Na-2H]- 388.17551 193.1
[M]+ 367.20029 192.8
[M]- 367.20139 192.8
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.