CID 51836

5-chloro-3-(phenyl-1-piperidinylmethyl)-2(3h)-benzoxazolone

Structural Information

Molecular Formula

C₁₉H₁₉ClN₂O₂

SMILES

C1CCN(CC1)C(C2=CC=CC=C2)N3C4=C(C=CC(=C4)Cl)OC3=O

InChI

InChI=1S/C19H19ClN2O2/c20-15-9-10-17-16(13-15)22(19(23)24-17)18(14-7-3-1-4-8-14)21-11-5-2-6-12-21/h1,3-4,7-10,13,18H,2,5-6,11-12H2

InChIKey

CTPTUJYOIALGAE-UHFFFAOYSA-N

Compound name

5-chloro-3-[phenyl(piperidin-1-yl)methyl]-1,3-benzoxazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 342.1135 Da
Monoisotopic Mass: 4.5
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]+	343.120776	179.2
[M+Na]+	365.102718	187.5
[M-H]-	341.106224	187.4
[M+NH4]+	360.147323	191.6
[M+K]+	381.076658	181.9
[M+H-H2O]+	325.110760	169.2
[M+HCOO]-	387.111701	191.9
[M+CH3COO]-	401.127351	189.6
[M+Na-2H]-	363.088166	181.2
[M]+	342.11295142	180.4
[M]-	342.11404858	180.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.