Metabolite diclofenac 2',3'-oxide

Name

diclofenac 2',3'-oxide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 312.15
Monoisotopic: 311.0115986

Chemical Formula

C₁₄H₁₁Cl₂NO₃

InChI Key

FFEFAUPXSXXFBD-UHFFFAOYSA-N

InChI

InChI=1S/C14H11Cl2NO3/c15-9-5-6-11-14(16,20-11)13(9)17-10-4-2-1-3-8(10)7-12(18)19/h1-6,11,17H,7H2,(H,18,19)

IUPAC Name

2-[2-({1,3-dichloro-7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl}amino)phenyl]acetic acid

SMILES

OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC2OC12Cl

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0049000000-3e48292cb11e9bc8bb2c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0019000000-81894fbde134b9613867
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03k9-0059000000-64ce66119cbe048a2f28
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9002000000-647ea825cf838308e50c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-3791000000-996a71fd448dfafcadda
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9000000000-fa42b04462e10350200b

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	157.64302	predicted	DeepCCS 1.0 (2019)
[M+H]+	160.00104	predicted	DeepCCS 1.0 (2019)
[M+Na]+	166.0942	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties