CID 391454

Jpb 8

Structural Information

Molecular Formula

C₁₅H₁₁NO₃

SMILES

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

InChI

InChI=1S/C15H11NO3/c17-13(8-10-4-2-1-3-5-10)11-6-7-12-14(9-11)19-15(18)16-12/h1-7,9H,8H2,(H,16,18)

InChIKey

BUZFSNQGRCSNEY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 253.0739 Da
Monoisotopic Mass: 2.4
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]+	254.081176	153.3
[M+Na]+	276.063118	163.5
[M-H]-	252.066624	159.9
[M+NH4]+	271.107723	169.7
[M+K]+	292.037058	159.6
[M+H-H2O]+	236.071160	146.0
[M+HCOO]-	298.072101	175.6
[M+CH3COO]-	312.087751	166.6
[M+Na-2H]-	274.048566	159.8
[M]+	253.07335142	156.1
[M]-	253.07444858	156.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe