CID 300256

Nsc174594

Structural Information

Molecular Formula

C₉H₁₇NO₂S

SMILES

CN(C)C12CCCCC1S(=O)(=O)C2

InChI

InChI=1S/C9H17NO2S/c1-10(2)9-6-4-3-5-8(9)13(11,12)7-9/h8H,3-7H2,1-2H3

InChIKey

ILIPWXPULNZWHC-UHFFFAOYSA-N

Compound name

N,N-dimethyl-7,7-dioxo-7lambda6-thiabicyclo[4.2.0]octan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 203.098 Da
Monoisotopic Mass: 0.6
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]+	204.10528	138.8
[M+Na]+	226.08722	143.7
[M-H]-	202.09072	143.8
[M+NH4]+	221.13182	156.6
[M+K]+	242.06116	146.0
[M+H-H2O]+	186.09526	129.4
[M+HCOO]-	248.09620	153.5
[M+CH3COO]-	262.11185	190.2
[M+Na-2H]-	224.07267	143.8
[M]+	203.09745	148.0
[M]-	203.09855	148.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.