CID 3027599

2(3h)-benzoxazolone, 3-methyl-6-(phenylacetyl)-

Structural Information

Molecular Formula

C₁₆H₁₃NO₃

SMILES

CN1C2=C(C=C(C=C2)C(=O)CC3=CC=CC=C3)OC1=O

InChI

InChI=1S/C16H13NO3/c1-17-13-8-7-12(10-15(13)20-16(17)19)14(18)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3

InChIKey

ZSDNICMYZJQIMO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 267.08954 Da
Monoisotopic Mass: 2.6
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]+	268.096816	157.7
[M+Na]+	290.078758	168.8
[M-H]-	266.082264	165.9
[M+NH4]+	285.123363	174.6
[M+K]+	306.052698	165.6
[M+H-H2O]+	250.086800	150.2
[M+HCOO]-	312.087741	181.2
[M+CH3COO]-	326.103391	171.6
[M+Na-2H]-	288.064206	163.3
[M]+	267.08899142	163.0
[M]-	267.09008858	163.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe