CID 54699153

108993-98-2

Structural Information

Molecular Formula

C₁₃H₁₃NO₄

SMILES

CCOC(=O)C1=C(C2=CC=CC=C2NC(=O)C1)O

InChI

InChI=1S/C13H13NO4/c1-2-18-13(17)9-7-11(15)14-10-6-4-3-5-8(10)12(9)16/h3-6,16H,2,7H2,1H3,(H,14,15)

InChIKey

PLGDATYQXDDDLF-UHFFFAOYSA-N

Compound name

ethyl 5-hydroxy-2-oxo-1,3-dihydro-1-benzazepine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 24
Patents: 247.08446 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]+	248.091736	149.6
[M+Na]+	270.073678	156.1
[M-H]-	246.077184	151.8
[M+NH4]+	265.118283	164.6
[M+K]+	286.047618	157.8
[M+H-H2O]+	230.081720	144.1
[M+HCOO]-	292.082661	166.8
[M+CH3COO]-	306.098311	190.4
[M+Na-2H]-	268.059126	153.8
[M]+	247.08391142	147.0
[M]-	247.08500858	147.0

Literature stripe

literature stripe

Patent stripe

patents stripe