CID 125448932

2059937-84-5

Structural Information

Molecular Formula
C6H11NO3S
SMILES
COC1=NCCS(=O)(=O)CC1
InChI
InChI=1S/C6H11NO3S/c1-10-6-2-4-11(8,9)5-3-7-6/h2-5H2,1H3
InChIKey
YEZRLTXFNFURLT-UHFFFAOYSA-N
Compound name
5-methoxy-2,3,6,7-tetrahydro-1,4-thiazepine 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

177.04596 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.05324 129.9
[M+Na]+ 200.03518 136.0
[M-H]- 176.03868 133.3
[M+NH4]+ 195.07978 149.4
[M+K]+ 216.00912 139.3
[M+H-H2O]+ 160.04322 124.3
[M+HCOO]- 222.04416 146.0
[M+CH3COO]- 236.05981 176.2
[M+Na-2H]- 198.02063 134.3
[M]+ 177.04541 128.4
[M]- 177.04651 128.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.