CID 59882936

1,4lambda6,5-oxathiazepane-4,4-dione

Structural Information

Molecular Formula
C4H9NO3S
SMILES
C1COCCS(=O)(=O)N1
InChI
InChI=1S/C4H9NO3S/c6-9(7)4-3-8-2-1-5-9/h5H,1-4H2
InChIKey
NXQCWJFIVXGEAD-UHFFFAOYSA-N
Compound name
1,4,5-oxathiazepane 4,4-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

151.03032 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.037596 123.5
[M+Na]+ 174.019538 128.0
[M-H]- 150.023044 125.6
[M+NH4]+ 169.064143 141.6
[M+K]+ 189.993478 131.9
[M+H-H2O]+ 134.027580 117.9
[M+HCOO]- 196.028521 136.6
[M+CH3COO]- 210.044171 168.0
[M+Na-2H]- 172.004986 128.8
[M]+ 151.02977142 118.3
[M]- 151.03086858 118.3
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

patents stripe