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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.05398 172.1
[M+Na]+ 355.03592 179.3
[M-H]- 331.03942 176.1
[M+NH4]+ 350.08052 185.0
[M+K]+ 371.00986 181.0
[M+H-H2O]+ 315.04396 166.4
[M+HCOO]- 377.04490 185.3
[M+CH3COO]- 391.06055 205.9
[M+Na-2H]- 353.02137 178.0
[M]+ 332.04615 172.8
[M]- 332.04725 172.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.