Metabolite Nitroso-sulfamethoxazole

Name

Nitroso-sulfamethoxazole

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

KK4E4D7F9Y

CAS number

Not Available

Weight

Average: 267.261
Monoisotopic: 267.031376481

Chemical Formula

C₁₀H₉N₃O₄S

InChI Key

GHNQGDUYHCZZPT-UHFFFAOYSA-N

InChI

InChI=1S/C10H9N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6H,1H3,(H,12,13)

IUPAC Name

N-(5-methyl-1,2-oxazol-3-yl)-4-nitrosobenzene-1-sulfonamide

SMILES

CC1=CC(NS(=O)(=O)C2=CC=C(C=C2)N=O)=NO1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-052v-9130000000-d918a5138438c84b2084
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0390000000-4e1bafb1777846d18120
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0090000000-5b1cf8251b4e884c5dc2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0940000000-3351d81f707edc1ddbb8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0490000000-50934003194cb41ab5c5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gb9-9100000000-b7ea9b8e6845e83007ec
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-4900000000-2bcbaddbc3de7b75eb93

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	171.5175294	predicted	DarkChem Lite v0.1.0
[M-H]-	151.47336	predicted	DeepCCS 1.0 (2019)
[M+H]+	172.8025294	predicted	DarkChem Lite v0.1.0
[M+H]+	153.83134	predicted	DeepCCS 1.0 (2019)
[M+Na]+	171.4909294	predicted	DarkChem Lite v0.1.0
[M+Na]+	159.9245	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties