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]+ 368.208116 191.4
[M+Na]+ 390.190058 199.6
[M-H]- 366.193564 195.6
[M+NH4]+ 385.234663 197.8
[M+K]+ 406.163998 193.6
[M+H-H2O]+ 350.198100 178.4
[M+HCOO]- 412.199041 205.0
[M+CH3COO]- 426.214691 199.6
[M+Na-2H]- 388.175506 193.1
[M]+ 367.20029142 192.8
[M]- 367.20138858 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.