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

8
Patents

151.03032 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.03760 123.5
[M+Na]+ 174.01954 128.0
[M-H]- 150.02304 125.6
[M+NH4]+ 169.06414 141.6
[M+K]+ 189.99348 131.9
[M+H-H2O]+ 134.02758 117.9
[M+HCOO]- 196.02852 136.6
[M+CH3COO]- 210.04417 168.0
[M+Na-2H]- 172.00499 128.8
[M]+ 151.02977 118.3
[M]- 151.03087 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