CID 46782646

Oxcarbazepine enol-sulfate

Structural Information

Molecular Formula

C₁₅H₁₂N₂O₅S

SMILES

C1=CC=C2C(=C1)C=C(C3=CC=CC=C3N2C(=O)N)OS(=O)(=O)O

InChI

InChI=1S/C15H12N2O5S/c16-15(18)17-12-7-3-1-5-10(12)9-14(22-23(19,20)21)11-6-2-4-8-13(11)17/h1-9H,(H2,16,18)(H,19,20,21)

InChIKey

XZWZPMSCRUKWML-UHFFFAOYSA-N

Compound name

(11-carbamoylbenzo[b][1]benzazepin-5-yl) hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 332.0467 Da
Monoisotopic Mass: 1.5
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]+	333.053976	172.1
[M+Na]+	355.035918	179.3
[M-H]-	331.039424	176.1
[M+NH4]+	350.080523	185.0
[M+K]+	371.009858	181.0
[M+H-H2O]+	315.043960	166.4
[M+HCOO]-	377.044901	185.3
[M+CH3COO]-	391.060551	205.9
[M+Na-2H]-	353.021366	178.0
[M]+	332.04615142	172.8
[M]-	332.04724858	172.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.