CID 9859343

221054-70-2

Structural Information

Molecular Formula

C₁₁H₁₃NO₄

SMILES

CC[C@]1(CC(=O)OCC2=C1C=CNC2=O)O

InChI

InChI=1S/C11H13NO4/c1-2-11(15)5-9(13)16-6-7-8(11)3-4-12-10(7)14/h3-4,15H,2,5-6H2,1H3,(H,12,14)/t11-/m1/s1

InChIKey

RVBWWMADTISCJE-LLVKDONJSA-N

Compound name

(5R)-5-ethyl-5-hydroxy-4,8-dihydro-1H-oxepino[3,4-c]pyridine-3,9-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 223.08446 Da
Monoisotopic Mass: -1.0
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]+	224.091736	142.5
[M+Na]+	246.073678	150.1
[M-H]-	222.077184	145.5
[M+NH4]+	241.118283	159.1
[M+K]+	262.047618	152.1
[M+H-H2O]+	206.081720	137.2
[M+HCOO]-	268.082661	158.9
[M+CH3COO]-	282.098311	184.6
[M+Na-2H]-	244.059126	149.6
[M]+	223.08391142	139.4
[M]-	223.08500858	139.4

Literature stripe

literature stripe

Patent stripe

patents stripe