CID 472053

3-(2-amino-11-oxodibenzo[b,f]1,4-oxazepin-10-yl)propanoic acid

Structural Information

Molecular Formula

C₁₆H₁₄N₂O₄

SMILES

C1=CC=C2C(=C1)N(C(=O)C3=C(O2)C=CC(=C3)N)CCC(=O)O

InChI

InChI=1S/C16H14N2O4/c17-10-5-6-13-11(9-10)16(21)18(8-7-15(19)20)12-3-1-2-4-14(12)22-13/h1-6,9H,7-8,17H2,(H,19,20)

InChIKey

WQSIXJAEXUCKNT-UHFFFAOYSA-N

Compound name

3-(8-amino-6-oxobenzo[b][1,4]benzoxazepin-5-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 298.09537 Da
Monoisotopic Mass: 1.4
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]+	299.102646	164.9
[M+Na]+	321.084588	172.3
[M-H]-	297.088094	169.7
[M+NH4]+	316.129193	177.8
[M+K]+	337.058528	174.2
[M+H-H2O]+	281.092630	158.3
[M+HCOO]-	343.093571	181.8
[M+CH3COO]-	357.109221	175.6
[M+Na-2H]-	319.070036	170.3
[M]+	298.09482142	163.4
[M]-	298.09591858	163.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.