CID 56462

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

Structural Information

Molecular Formula
C17H19N5O2
SMILES
C1CN(CCN1CCC2=CC3=C(C=C2)NC(=O)O3)C4=NC=CC=N4
InChI
InChI=1S/C17H19N5O2/c23-17-20-14-3-2-13(12-15(14)24-17)4-7-21-8-10-22(11-9-21)16-18-5-1-6-19-16/h1-3,5-6,12H,4,7-11H2,(H,20,23)
InChIKey
MOXQFMDKLIOMOV-UHFFFAOYSA-N
Compound name
6-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.15387 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.16115 177.0
[M+Na]+ 348.14309 185.3
[M-H]- 324.14659 180.2
[M+NH4]+ 343.18769 184.2
[M+K]+ 364.11703 179.2
[M+H-H2O]+ 308.15113 164.8
[M+HCOO]- 370.15207 190.3
[M+CH3COO]- 384.16772 185.7
[M+Na-2H]- 346.12854 180.8
[M]+ 325.15332 175.4
[M]- 325.15442 175.4
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.