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]+ 326.161146 177.0
[M+Na]+ 348.143088 185.3
[M-H]- 324.146594 180.2
[M+NH4]+ 343.187693 184.2
[M+K]+ 364.117028 179.2
[M+H-H2O]+ 308.151130 164.8
[M+HCOO]- 370.152071 190.3
[M+CH3COO]- 384.167721 185.7
[M+Na-2H]- 346.128536 180.8
[M]+ 325.15332142 175.4
[M]- 325.15441858 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.