CID 1659722

857492-98-9

Structural Information

Molecular Formula

C₁₆H₁₃NO₄

SMILES

C1C(=O)N(C2=CC=CC=C2O1)CC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C16H13NO4/c18-15-10-21-14-4-2-1-3-13(14)17(15)9-11-5-7-12(8-6-11)16(19)20/h1-8H,9-10H2,(H,19,20)

InChIKey

YVNJRPNQFNUCKP-UHFFFAOYSA-N

Compound name

4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 283.08447 Da
Monoisotopic Mass: 2.1
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]+	284.091746	162.2
[M+Na]+	306.073688	169.6
[M-H]-	282.077194	167.7
[M+NH4]+	301.118293	175.2
[M+K]+	322.047628	166.7
[M+H-H2O]+	266.081730	153.6
[M+HCOO]-	328.082671	179.1
[M+CH3COO]-	342.098321	198.0
[M+Na-2H]-	304.059136	167.4
[M]+	283.08392142	161.9
[M]-	283.08501858	161.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe