Metabolite N4-Acetyl-5-OH-sulfamethoxazole

Name

N4-Acetyl-5-OH-sulfamethoxazole

Description

Not Available

Structure

Similar Structures

Synonyms

N-(4-{[5-(Hydroxymethyl)-1,2-oxazol-3-yl]sulfamoyl}phenyl)acetamide

UNII

Not Available

CAS number

Not Available

Weight

Average: 311.314
Monoisotopic: 311.057591231

Chemical Formula

C₁₂H₁₃N₃O₅S

InChI Key

YKWZTWOYFWCVKH-UHFFFAOYSA-N

InChI

InChI=1S/C12H13N3O5S/c1-8(17)13-9-2-4-11(5-3-9)21(18,19)15-12-6-10(7-16)20-14-12/h2-6,16H,7H2,1H3,(H,13,17)(H,14,15)

IUPAC Name

N-(4-{[5-(hydroxymethyl)-1,2-oxazol-3-yl]sulfamoyl}phenyl)acetamide

SMILES

[H]N(C(C)=O)C1=CC=C(C=C1)S(=O)(=O)N([H])C1=NOC(CO)=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0449000000-b529d61daf4b9124cf22
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0029000000-954e084fd2fc2c77a3b5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03dj-2759000000-8d6a74362798d249eb02
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0910000000-eba46b8b4373c5aeacc4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-6940000000-d57452c737a0782af381
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-003r-3900000000-e6e8c19e56a216608b72

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	173.20467	predicted	DeepCCS 1.0 (2019)
[M+H]+	175.56276	predicted	DeepCCS 1.0 (2019)
[M+Na]+	181.65593	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties