CID 53531

Jpb 52

Structural Information

Molecular Formula

C₁₇H₁₃NO₅

SMILES

C1=CC=C(C=C1)C(=O)C2=CC3=C(C=C2)N(C(=O)O3)CCC(=O)O

InChI

InChI=1S/C17H13NO5/c19-15(20)8-9-18-13-7-6-12(10-14(13)23-17(18)22)16(21)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,19,20)

InChIKey

HHGQHMARMJYJMK-UHFFFAOYSA-N

Compound name

3-(6-benzoyl-2-oxo-1,3-benzoxazol-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 311.07938 Da
Monoisotopic Mass: 2.2
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]+	312.086656	167.5
[M+Na]+	334.068598	177.1
[M-H]-	310.072104	174.3
[M+NH4]+	329.113203	181.3
[M+K]+	350.042538	174.2
[M+H-H2O]+	294.076640	159.8
[M+HCOO]-	356.077581	188.6
[M+CH3COO]-	370.093231	202.1
[M+Na-2H]-	332.054046	171.2
[M]+	311.07883142	172.8
[M]-	311.07992858	172.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.