CID 6918525

Pardoprunox

Structural Information

Molecular Formula

C₁₂H₁₅N₃O₂

SMILES

CN1CCN(CC1)C2=CC=CC3=C2OC(=O)N3

InChI

InChI=1S/C12H15N3O2/c1-14-5-7-15(8-6-14)10-4-2-3-9-11(10)17-12(16)13-9/h2-4H,5-8H2,1H3,(H,13,16)

InChIKey

YVPUUUDAZYFFQT-UHFFFAOYSA-N

Compound name

7-(4-methylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 14
References: 638
Patents: 233.11642 Da
Monoisotopic Mass: 1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	234.12370	151.1
[M+Na]+	256.10564	160.6
[M-H]-	232.10914	154.3
[M+NH4]+	251.15024	165.8
[M+K]+	272.07958	156.9
[M+H-H2O]+	216.11368	142.4
[M+HCOO]-	278.11462	167.9
[M+CH3COO]-	292.13027	162.9
[M+Na-2H]-	254.09109	156.0
[M]+	233.11587	149.8
[M]-	233.11697	149.8

Literature stripe

literature stripe

Patent stripe

patents stripe