CID 392970

Nsc694212

Structural Information

Molecular Formula
C10H11NO4S3
SMILES
CCC1=CC(=C(S1)S(=O)(=O)CC)C2=NSC(=O)O2
InChI
InChI=1S/C10H11NO4S3/c1-3-6-5-7(8-11-17-10(12)15-8)9(16-6)18(13,14)4-2/h5H,3-4H2,1-2H3
InChIKey
ISZFPBSHNMKTTE-UHFFFAOYSA-N
Compound name
5-(5-ethyl-2-ethylsulfonylthiophen-3-yl)-1,3,4-oxathiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.98502 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.99230 167.5
[M+Na]+ 327.97424 181.0
[M-H]- 303.97774 175.0
[M+NH4]+ 323.01884 184.9
[M+K]+ 343.94818 176.3
[M+H-H2O]+ 287.98228 163.6
[M+HCOO]- 349.98322 178.0
[M+CH3COO]- 363.99887 196.2
[M+Na-2H]- 325.95969 166.8
[M]+ 304.98447 175.9
[M]- 304.98557 175.9
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.