CID 3059535

76751-94-5

Structural Information

Molecular Formula

C₁₄H₈ClNO₃

SMILES

C1=CC(=CC=C1C(=O)C2=CC3=C(C=C2)NC(=O)O3)Cl

InChI

InChI=1S/C14H8ClNO3/c15-10-4-1-8(2-5-10)13(17)9-3-6-11-12(7-9)19-14(18)16-11/h1-7H,(H,16,18)

InChIKey

LHVZXQQHKLYSLX-UHFFFAOYSA-N

Compound name

6-(4-chlorobenzoyl)-3H-1,3-benzoxazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 273.01926 Da
Monoisotopic Mass: 3.1
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]+	274.026536	155.8
[M+Na]+	296.008478	168.1
[M-H]-	272.011984	162.7
[M+NH4]+	291.053083	172.6
[M+K]+	311.982418	162.8
[M+H-H2O]+	256.016520	149.4
[M+HCOO]-	318.017461	173.8
[M+CH3COO]-	332.033111	169.4
[M+Na-2H]-	293.993926	161.5
[M]+	273.01871142	160.9
[M]-	273.01980858	160.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe