CID 370894

Nsc644630

Structural Information

Molecular Formula

C₉H₁₁NO₂S

SMILES

CC1COS(=O)N1C2=CC=CC=C2

InChI

InChI=1S/C9H11NO2S/c1-8-7-12-13(11)10(8)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3

InChIKey

VQRITPKKUNOGNR-UHFFFAOYSA-N

Compound name

4-methyl-3-phenyloxathiazolidine 2-oxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 197.05106 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	198.058336	138.8
[M+Na]+	220.040278	148.4
[M-H]-	196.043784	145.7
[M+NH4]+	215.084883	158.3
[M+K]+	236.014218	146.9
[M+H-H2O]+	180.048320	132.9
[M+HCOO]-	242.049261	156.5
[M+CH3COO]-	256.064911	152.9
[M+Na-2H]-	218.025726	141.2
[M]+	197.05051142	140.6
[M]-	197.05160858	140.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.