CID 51684

Brn 5342924

Structural Information

Molecular Formula

C₁₄H₈ClNO₃

SMILES

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

InChI

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

InChIKey

ZBBOBISKWSAIAQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
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]+	274.02654	155.8
[M+Na]+	296.00848	168.1
[M-H]-	272.01198	162.7
[M+NH4]+	291.05308	172.6
[M+K]+	311.98242	162.8
[M+H-H2O]+	256.01652	149.4
[M+HCOO]-	318.01746	173.8
[M+CH3COO]-	332.03311	169.4
[M+Na-2H]-	293.99393	161.5
[M]+	273.01871	160.9
[M]-	273.01981	160.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe