Metabolite N-acetyl-5-ASA (Ac-5-ASA)

Name

N-acetyl-5-ASA (Ac-5-ASA)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 195.1721
Monoisotopic: 195.053157781

Chemical Formula

C₉H₉NO₄

InChI Key

GEFDRROBUCULOD-UHFFFAOYSA-N

InChI

InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-8(12)7(4-6)9(13)14/h2-4,12H,1H3,(H,10,11)(H,13,14)

IUPAC Name

5-acetamido-2-hydroxybenzoic acid

SMILES

CC(=O)NC1=CC=C(O)C(=C1)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0udi-1900000000-788568304a3fcb1212fc
LC-MS/MS Spectrum - LC-ESI-QFT , negative	LC-MS/MS	splash10-0udi-0900000000-1e2f1bce4213b28a08b1
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-004s-0900000000-3d690c93bc0cd137133a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002s-0900000000-b2168467789e421da380
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0k96-0900000000-cb1b548e02cfbf23209a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0900000000-b90248f404ac25854f3b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0900000000-501857db32438eeb965b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a59-0900000000-4f4b80532a2c5559e2f0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-3900000000-1ede6e9af2508cb96237

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	149.235829	predicted	DarkChem Lite v0.1.0
[M-H]-	149.211529	predicted	DarkChem Lite v0.1.0
[M-H]-	134.72043	predicted	DeepCCS 1.0 (2019)
[M+H]+	149.476829	predicted	DarkChem Lite v0.1.0
[M+H]+	149.718229	predicted	DarkChem Lite v0.1.0
[M+H]+	137.68008	predicted	DeepCCS 1.0 (2019)
[M+Na]+	149.051529	predicted	DarkChem Lite v0.1.0
[M+Na]+	149.757629	predicted	DarkChem Lite v0.1.0
[M+Na]+	146.8047	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties