Metabolite Famotidine S-oxide

Name

Famotidine S-oxide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

KGG3Y4C7RV

CAS number

Not Available

Weight

Average: 353.43
Monoisotopic: 353.039850893

Chemical Formula

C₈H₁₅N₇O₃S₃

InChI Key

LAZSSGBZNCVJCB-UHFFFAOYSA-N

InChI

InChI=1S/C8H15N7O3S3/c9-6(15-21(12,17)18)1-2-20(16)4-5-3-19-8(13-5)14-7(10)11/h3H,1-2,4H2,(H2,9,15)(H2,12,17,18)(H4,10,11,13,14)

IUPAC Name

3-({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methanesulfinyl)-N'-sulfamoylpropanimidamide

SMILES

NC(N)=NC1=NC(CS(=O)CCC(N)=NS(N)(=O)=O)=CS1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0119000000-8edf8331667c1d2e35bc
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0019000000-544d5ac58fd17fa8923e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0btc-2092000000-241739ec1d52967fd553
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fai-5794000000-bd8034b36cafebfe64c3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-08fu-1930000000-86f92e3d9b7170e89091
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9210000000-4117e076621fd639d753

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	164.6482	predicted	DeepCCS 1.0 (2019)
[M+H]+	167.00621	predicted	DeepCCS 1.0 (2019)
[M+Na]+	173.58908	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties