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]+ 178.053236 129.9
[M+Na]+ 200.035178 136.0
[M-H]- 176.038684 133.3
[M+NH4]+ 195.079783 149.4
[M+K]+ 216.009118 139.3
[M+H-H2O]+ 160.043220 124.3
[M+HCOO]- 222.044161 146.0
[M+CH3COO]- 236.059811 176.2
[M+Na-2H]- 198.020626 134.3
[M]+ 177.04541142 128.4
[M]- 177.04650858 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.