CID 126906

2,2-dimethylpenam sulfone

Structural Information

Molecular Formula

C₇H₁₁NO₃S

SMILES

CC1(CN2C(S1(=O)=O)CC2=O)C

InChI

InChI=1S/C7H11NO3S/c1-7(2)4-8-5(9)3-6(8)12(7,10)11/h6H,3-4H2,1-2H3

InChIKey

INYXNIQRGOOOOQ-UHFFFAOYSA-N

Compound name

3,3-dimethyl-4,4-dioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptan-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 189.04596 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]+	190.05324	130.2
[M+Na]+	212.03518	139.6
[M-H]-	188.03868	134.2
[M+NH4]+	207.07978	149.5
[M+K]+	228.00912	140.6
[M+H-H2O]+	172.04322	123.0
[M+HCOO]-	234.04416	145.7
[M+CH3COO]-	248.05981	182.1
[M+Na-2H]-	210.02063	134.4
[M]+	189.04541	142.6
[M]-	189.04651	142.6

Literature stripe

literature stripe

Patent stripe

patents stripe