CID 3022237

2(3h)-benzoxazolone, 6-(2-phenylethyl)-

Structural Information

Molecular Formula

C₁₅H₁₃NO₂

SMILES

C1=CC=C(C=C1)CCC2=CC3=C(C=C2)NC(=O)O3

InChI

InChI=1S/C15H13NO2/c17-15-16-13-9-8-12(10-14(13)18-15)7-6-11-4-2-1-3-5-11/h1-5,8-10H,6-7H2,(H,16,17)

InChIKey

MREYPXMSPAQAOZ-UHFFFAOYSA-N

Compound name

6-(2-phenylethyl)-3H-1,3-benzoxazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 239.09464 Da
Monoisotopic Mass: 3.4
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]+	240.101916	150.7
[M+Na]+	262.083858	161.1
[M-H]-	238.087364	157.1
[M+NH4]+	257.128463	168.0
[M+K]+	278.057798	156.6
[M+H-H2O]+	222.091900	143.4
[M+HCOO]-	284.092841	173.7
[M+CH3COO]-	298.108491	164.2
[M+Na-2H]-	260.069306	158.3
[M]+	239.09409142	153.3
[M]-	239.09518858	153.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe