Metabolite (6-chloro-2-oxo-2,3-dihydro-1H-indol-5-yl)acetic acid

Name

(6-chloro-2-oxo-2,3-dihydro-1H-indol-5-yl)acetic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

247Y55EP9X

CAS number

Not Available

Weight

Average: 225.63
Monoisotopic: 225.0192708

Chemical Formula

C₁₀H₈ClNO₃

InChI Key

GXUUMUNKZDELCQ-UHFFFAOYSA-N

InChI

InChI=1S/C10H8ClNO3/c11-7-4-8-6(2-9(13)12-8)1-5(7)3-10(14)15/h1,4H,2-3H2,(H,12,13)(H,14,15)

IUPAC Name

2-(6-chloro-2-oxo-2,3-dihydro-1H-indol-5-yl)acetic acid

SMILES

OC(=O)CC1=C(Cl)C=C2NC(=O)CC2=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0090000000-27951143a440ad7706a6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0190000000-8816e9792147f88e1498
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00e9-0490000000-2a6495d925e0dc332458
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a6r-0390000000-cbaa7c05de6a4d8ab33a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uea-0900000000-5a3ac7f55b8533b96018
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udl-9810000000-870d45a764a4c59b84fa

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	143.385	predicted	DeepCCS 1.0 (2019)
[M+H]+	145.74303	predicted	DeepCCS 1.0 (2019)
[M+Na]+	151.88155	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties