CID 284316

Nsc140121

Structural Information

Molecular Formula

C₇H₁₂O₃S

SMILES

COC12CCCC1S(=O)(=O)C2

InChI

InChI=1S/C7H12O3S/c1-10-7-4-2-3-6(7)11(8,9)5-7/h6H,2-5H2,1H3

InChIKey

CQRHCLRPZLRCPK-UHFFFAOYSA-N

Compound name

1-methoxy-6lambda6-thiabicyclo[3.2.0]heptane 6,6-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 176.05072 Da
Monoisotopic Mass: 0.0
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]+	177.05800	128.6
[M+Na]+	199.03994	136.2
[M-H]-	175.04344	133.4
[M+NH4]+	194.08454	149.3
[M+K]+	215.01388	137.7
[M+H-H2O]+	159.04798	121.5
[M+HCOO]-	221.04892	145.2
[M+CH3COO]-	235.06457	178.2
[M+Na-2H]-	197.02539	134.0
[M]+	176.05017	140.5
[M]-	176.05127	140.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.